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S. Shim, B. Grocholski, Y. Ye, E.E. Alp, S. Xu, D. Morgan, Y. Meng, V. B. Prakapenka
Stability of ferrous-iron-rich bridgmanite under reducing midmantle conditions
Proceedings of the National Academy of Sciences, 114, 6468-6473, (2017) (Journal Pub)

S. Xu, G. Luo, R. Jacobs, S. Fang, M.K. Mahanthappa, R. J. Hamers, D. Morgan
Ab Initio Modeling of Electrolyte Molecule Ethylene Carbonate Decomposition Reaction on Li(Ni,Mn,Co)O2 Cathode Surface
ACS Applied Materials and Interfaces, 9, 20545-20553, (2017) (Journal Pub, arXiv)

H. Ko, A. Kaczmarowski, I. Szlufarska, D. Morgan
Optimization of self-interstitial clusters in 3C-SiC with genetic algorithm
Journal of Nuclear Materials, 492, 62-73, (2017) (Journal Pub, arXiv)

K. Tian, N. N. Gosvami, D. L. Goldsby, Y. Liu, I. Szlufarska, R. W. Carpick
Load and time dependence of interfacial chemical bond-induced friction at the nanoscale
Physical Review Letters, 118, 076103, (2017) (Journal Pub)

H. Wu, A. Lorenson, B. Anderson, L. Witteman, H. Wu, B. Meredig, D. Morgan
Robust FCC solute diffusion predictions from ab-initio machine learning methods
Computational Materials Science, 134, 160-165 (2017) (Journal Pub, arXiv, Figshare for solute diffusion predictions)

X. Wang, M.-J. Zheng, I. Szlufarska, D. Morgan
Continuum model for hydrogen pickup in zirconium alloys of LWR fuel cladding
Journal of Applied Physics, 121, 135101 (2017) (Journal Pub, arXiv)

M. Laskar, D. Jackson, S. Xu, R. Hamers, D. Morgan, T. Kuech
Atomic Layer Deposited MgO: A Lower Overpotential Coating for Li[Ni0.5Mn0.3Co0.2]O2 Cathode
ACS Applied Materials and Interfaces, 9, 11231-11239, (2017) (Journal Pub)

M. Mamivand, Y. Yang, J. Busby, D. Morgan
Integrated modeling of second phase precipitation in cold-worked 316 stainless steels under irradiation
Acta Materialia, 130, 94-110, (2017) (Journal Pub, arXiv)

S. Xu, J.-F. Lin, D. Morgan
Iron partitioning between ferropericlase and bridgmanite in the Earth’s lower mantle
Journal of Geophysical Research: Solid Earth, 122, 1074-1087, (2017) (Journal Pub, arXiv)

H. Jiang, X. Wang, I. Szlufarska
The Multiple Roles of Small-Angle Tilt Grain Boundaries in Annihilating Radiation Damage in SiC
Scientific Reports, 7, 42358, (2017) (Journal Pub)

S. Xu, R. Jacobs, C. Wolverton, T. Kuech, D. Morgan
Nanoscale Voltage Enhancement at Cathode Interfaces in Li-Ion Batteries
Chemistry of Materials, 29, 1218-1229, (2017) (Journal Pub, arXiv)

B. K. Nolleta, M. G. Hvastab, M. H. Anderson, D. Morgan, J. A. Schneider
Development of an Electrochemical Oxygen Sensor for Liquid Sodium Using a Yttria Stabilized Zirconia Electrolyte
Journal of the Electrochemical Society, 164, B10-B22, (2017) (Journal Pub)

G. Luo, S. Yang, G. R. Jenness, Z. Song, T. F. Kuech, D. Morgan
Understanding and reducing deleterious defects in the metastable alloy GaAsBi
NPG Asia Materials, 9, e345, (2017) (Journal Pub, arXiv, Open Access)

C. Tangpatjaroen, D. Grierson, S. Shannon, J. E. Jakes, I. Szlufarska
Size dependence of nanoscale wear of silicon carbide
ACS Applied Materials and Interfaces, 9, 1929-1940, (2017) (Journal Pub, arXiv)

Y. Yang, C. Ramirez, X. Wang, Z. Guo, A. Tokranov, R. Zhao, I. Szlufarska, J. Luo, B. W. Sheldon
Impact of carbon nanotube defects on fracture mechanisms in ceramic nanocomposites
Carbon, 115, 402-408, (2017) (Journal Pub)

M. Arjmand, J.H. Ke, I. Szlufarska
Control of surface induced phase separation in immiscible semiconductor alloy core-shell nanowires
Computational Materials Science, 130, 50-55, (2017) (Journal Pub, arXiv)

A. Li, I. Szlufarska
Morphology and mechanical properties of nanocrystalline Cu/Ag alloy
Journal of Materials Science, DOI: 10.1007/s10853-016-0700-3, (2017) (Journal Pub, arXiv)

C. Liu, H. Li, Y. Zhai, B. Tyburska-Puschel, P. Voyles, K. Srihdaran, D. MorganI. Szlufarska
Evolution of small defect clusters in ion-irradiated 3C-SiC: combined cluster dynamics modeling and experimental study
Acta Materilia, 125, 377-389, (2017) (Journal Pub, arXiv)

L. Zhao, P. Chakraborty, M. Tonks, I. Szlufarska
On the plastic driving force of grain boundary migration: A fully coupled phase field and crystal plasticity model
Journal of Computational Materials Science, 128, 320-330, (2017) (Journal Pub)

T. Mayeshiba, H. Wu, T. Angsten, A. Kaczmarowski, Z. Song, G. Jenness, W. Xie, D. Morgan
The MAterials Simulation Toolkit (MAST) for atomistic modeling of defects and diffusion
Computational Materials Science, 126, 90-102, (2017) (Journal Pub, arXiv)



W. Xie, C. A. Marianetti,  D. Morgan
Applicability of DFT + U to U metal and U-Zr alloy
arXiv, (2016)

W. Xie, C. A. Marianetti,  D. Morgan
Reply to “Comment on ‘Correlation and relativistic effects in U metal and U-Zr alloy: Validation of ab initio approaches’ ”
Physical Review B, 93, 157101, (2016) (Journal Pub)

Ryan Jacobs, Bing Zheng, Brian Puchala, Paul M. Voyles, Andrew B. Yankovich, D. Morgan
Counterintuitive Reconstruction of the Polar O-Terminated ZnO Surface With Zinc Vacancies and Hydrogen
Journal of Physical Chemistry Letters , 7, 4483-4487, (2016) (Journal Pub, arXiv)

G. Luo, K. Forghani, T. F. Kuech, D. Morgan
First-principles predictions of electronic properties of GaAs1-x-yPyBix and GaAs1-x-yPyBix-based heterojunctions
Applied Physics Letters , 109, 112104, (2016) (Journal Pub, arXiv)

T. Mayeshiba, D. Morgan
Factors controlling oxygen migration barriers in perovskites
Solid State Ionics, 296, 71-77, (2016) (Journal Pub, arXiv)

B.P. Eftink, A. Li, I. Szlufarska, I.M. Robertson
Interface mediated mechanisms of plastic strain recovery in a AgCu alloy,
Acta Materialia, 117, 111-121, (2016) (Journal Pub, arXiv)

K. Vortler, M. Mamivand, L. Barnard, I. Szlufarska, F. Garner, D. Morgan
Simulated spatial and temporal dependence of chromium concentration in pure Fe and Fe-14%Cr under high dpa ion irradiation
Journal of Nuclear Materials, 479, 23-35, (2016) (Journal Pub, arXiv)

G.B. Bokas, L. Zhao, J.H. Perepezko, I. Szlufarska
On the role of Sm in solidification of Al-Sm metallic glasses,
Scripta Materialia, 124, 99-102, (2016) (Journal Pub, arXiv)

H. Jiang, L. He, D. Morgan, Paul Voyles, I. Szlufarska
Radiation-induced mobility of small defect clusters in covalent materials,
Physical Review B, 94, 024107, (2016) (Journal Pub, arXiv)

S. Briggs, C. Barr, J. Pakarinen, M. Mamivand, D. Morgan, K. Sridharan, M. Taheri
Observations of defect structure evolution in proton and Ni ion irradiated Ni-Cr binary alloys,
Journal of Nuclear Materials, 479, 48-58, (2016) (Journal Pub)

T. S. Byun, D. Morgan, Z. J. Jiao, J. Almer and D. Brown
Microstructural processes in irradiated materials Preface,
Journal of Nuclear Materials, 471, 165-166, (2016) (Journal Pub)

L. Tan, R. E. Stoller, K. G. Field, Y. Yang, H. Nam, D. Morgan, B. D. Wirth, M. N. Gussev and J. T. Busby
Microstructural Evolution of Type 304 and 316 Stainless Steels Under Neutron Irradiation at LWR Relevant Conditions,
Jom, 68, 517-529, (2016) (Journal Pub)

M. Yu, A. B. Yankovich, A. Kaczmarowski, D. Morgan, P. M. Voyles
Integrated Computational and Experimental Structure Refinement for Nanoparticles,
Acs Nano, 10, 4031-4038, (2016) (Journal Pub)

M. R. Laskar, D. H. K. Jackson, Y. X. Guan, S. Xu, S. Y. Fang, M. Dreibelbis, M. K. Mahanthappa, D. Morgan, R. J. Hamers and T. F. Kuech
Atomic Layer Deposition of Al2O3-Ga2O3 Alloy Coatings for Li Ni0.5Mn0.3Co0.2 O-2 Cathode to Improve Rate Performance in Li-Ion Battery,
Acs Applied Materials & Interfaces, 8, 10572-10580, (2016) (Journal Pub)

H. Ko, J. Deng, I. SzlufarskaD. Morgan
Ag diffusion in SiC high-energy grain boundaries: Kinetic Monte Carlo study with first-principle calculations

Computational Materials Science, 121, 248-257, (2016) (Journal Pub, arXiv)

B. Tyburska-Puschel, Y. Zhai, L. He, C. Liu, A. Boulle, P. Voyles, I. Szlufarska, K. Sridharan
Size distribution of black spot defects and their contribution to swelling in irradiated SiC,
Journal of Nuclear Materials, 476, 132-139, (2016) (Journal Pub)

B. Leng, I. van Rooyen, Y.Q. Wu, I. Szlufarska, K. Sridharan
STEM EDS Analysis of Fission Products in Neutron Irradiated TRISO Fuel Particles from AGR-1 Experiment,
Journal of Nuclear Materials, 475, 62-70, (2016) (Journal Pub)

R. Jacobs, J. Booske, D. Morgan
Understanding and Controlling the Work Function of Perovskite Oxides Using Density Functional Theory,
Advanced Functional Materials, DOI: 10.1002/adfm.201600243, (2016) (Journal PubFinal Draft, News Coverage, arXiv)

J.H. Seo, H. Wu, S. Mikael, H. Mi, J.P. Blanchard, G. Venkataramanan, W. Zhou, S. Gong, D. Morgan, Z. Ma
Thermal Diffusion Boron Doping of Single-Crystal Natural Diamond,
Journal of Applied Physics, 119, 205703, (2016) (Journal PubFinal Draft)

W. Xie, Y.L. Lee, Y. Shao-Horn, D. Morgan
Oxygen Point Defect Chemistry in Ruddlesden–Popper Oxides (La1–xSrx)2MO4±δ (M = Co, Ni, Cu),
Journal of Physical Chemistry Letters, 7, 1939-1944, (2016) (Journal Pub, arXiv)

L. Li, R. Jacobs, P. Gao, L. Gan, F. Wang, D. Morgan, S. Jin
Origins of Large Voltage Hysteresis in High-Energy-Density Metal Fluoride Lithium-Ion Battery Conversion Electrodes,
Journal of the American Chemical Society, 138, 8, (2016) (Journal PubFinal Draft, arXiv)

D. Jackson, M. Laskar, S. Fang, S. Xu, R. Ellis, X. Li, M. Dreibelbis, S. Babcock, M. Mahanthappa, D. Morgan, R. Hamers, T. Kuech
Optimizing AlF3 atomic layer deposition using trimethylaluminum and TaF5: Application to high voltage Li-ion battery cathodes,
Journal of Vacuum Science and Technology A, 34, 031503, (2016) (Journal Pub)

B. Leng, H. Ko, T. J. Gerczak, J. Deng, A. J. Giordani, J. L. Hunter Jr, D. MorganI. Szlufarska, K. Sridharan
Effect of carbon ion irradiation on Ag diffusion in SiC,
Journal of Nuclear Materials, 471, 220-232, (2016) (Journal PubFinal Draft)

M-J. Zheng, I. SzlufarskaD. Morgan,
Ab initio prediction of threshold displacement energies in ZrC,
Journal of Nuclear Materials, 471, 214-219, (2016) (Journal Pub)

F. Wang, J.-H. Seo, G. Luo, M. B. Starr, Z. Li, D. Geng, X. Yin, S. Wang, D. G. Fraser, D. Morgan, Z. Ma, X. Wang,
Nanometre-thick single-crystalline nanosheets grown at the water–air interface,
Nature Communications, 7, 10444, (2016) (Journal Pub)

H. Wu, T. Mayeshiba, D. Morgan,
High-Throughput ab-initio Dilute Solute Diffusion Database,
Scientific Data, 3, article number: 160054, (2016) (Journal Pub, interactive application at “”, Links to the dataset at figshare and globus)

Y.-L. Lee, D. Lee, X. R. Wang, H. N. Lee, D. Morgan, and Y. Shao-Horn,
Kinetics of Oxygen Surface Exchange on Epitaxial Ruddlesden-Popper Phases and Correlations to First-Principles Descriptors,
The Journal of Physical Chemistry Letters, 7, 244-249, (2016) (Journal PubFinal Draft)


K. Huang, S. Gast, D. Ma, N.L. Abbott, I. Szlufarska,
Comparison between Free and Immobilized Ion Effects on Hydrophobic Interactions: A Molecular Dynamics Study,
Journal of Physical Chemistry B, 119, 13152-13159, (2015) (Journal Pub, arXiv)

J. Deng, H. Ko, P. Demkowicz, D. MorganI. Szlufarska
Grain boundary diffusion of Ag through polycrystalline SiC in TRISO fuel particles,
Journal of Nuclear Materials, 467, 332-340, (2015) (Journal Pub, Final Draft)

K. Huang, I. Szlufarska,
Effects of interfaces on the nearby Brownian motion,
Nature Communications, 6, 8558, (2015) (Journal Pub, arXiv)

Z. Shen, I. Szlufarska, P.E. Brown, H. Xu,
Investigation of the role of polysaccharide in the dolomite growth at low temperature by using atomistic simulations,
Langmuir, 31, 10435-10442, (2015) (Journal Pub, arXiv)

R. Ballarini, W. Gerberich, E. Hintsala, M. Mishra, J.-F. Molinari, I. Szlufarska,
Toward Demystifying Mohs Hardness Scale,
Journal of the American Ceramic Society, 98, 2681-2688, (2015) (Journal Pub)

X. Wang, L. Jamison, K. Sridharan, D. Morgan, P. M. Voyles, I. Szlufarska,
Evidence for cascade overlap and grain boundary enhanced amorphization in silicon carbide irradiated with Kr ions,
Acta Materialia, 99, 7-15, (2015) (Journal PubFinal Draft)

A. Li, I. Szlufarska,
How grain size controls friction and wear in nanocrystalline metals?
Physical Review B, 92, 075418, (2015) (Journal PubFinal Draft)

S. Xu, R. Jacobs, H. Nguyen, S. Hao, M. Mahanthappa, C. Wolverton, D. Morgan,
Lithium transport through Lithium-ion battery cathode coatings,
Journal of Materials Chemistry A, 3, 17248-17272, (2015) (Journal PubFinal Draft, arXiv)

Y.-L. Lee, M. J. Gadre, Y. Shao-Horn, D. Morgan,
Ab initio GGA+U Study of Oxygen Evolution and Oxygen Reduction Electrocatalysis on the (001) Surfaces of Lanthanum Transition Metal Perovskites LaBO3 (B=Cr, Mn, Fe, Co and Ni),
Physical Chemistry and Chemical Physics, 17, 21643-21663, (2015) (Journal Pub)

Y.-L. Lee, D. Morgan,
Ab initio defect energetics of perovskite (001) surfaces for solid oxide fuel cells: A comparative study of LaMnO3 versus SrTiO3 and LaAlO3,
Physical Review B, 91, 195430 (2015) (Journal PubFinal Draft)

D. Lee, Y.-L Lee, W. T. Hong, M. D. Biegalski, D. Morgan, Y. Shao-Horn,
Oxygen surface exchange kinetics and stability of (La, Sr)2CoO4±δ/La1− xSrxMO3−δ (M= Co and Fe) hetero-interfaces at intermediate temperatures,
Journal of Materials Chemistry A, 3, 2144-2157 (2015) (Journal PubFinal Draft)

C. Barr, L. Barnard, J. Nathaniel, K. Hattar, K. Unocic, I. SzlufarskaD. Morgan, M. Taheri,
Grain boundary character dependence of radiation induced segregation in a model Ni-Cr alloy,
Journal of Materials Research, 30, 1290-1299 (2015) (Journal Pub)

L. Barnard, N. Cunningham, G. R. Odette, I. SzlufarskaD. Morgan,
Thermodynamic and kinetic modeling of oxide precipitation in nanostructured ferritic alloys,
Acta Materialia, 91, 340-354 (2015) (Journal Pub)

G. Luo, S. Yang, J. Li, M. Arjmand, I. Szlufarska, A.S. Brown, T.F. Kuech, D. Morgan,
First-principles studies on molecular beam epitaxy growth of GaAs(1-x)Bix
Physical Review B, 92, 035415, (2015) (Journal PubFinal Draft)

M.-J. Zheng, D. MorganI. Szlufarska
Defect kinetics and resistance to amorphization in zirconium carbide
Journal of Nuclear Materials, 457, 343-351, (2015) (Journal PubFinal Draft)

T. Mayeshiba, D. Morgan,
Strain effects on oxygen migration in perovskites,
Physical Chemistry Chemical Physics, 17, 2715-2721, (2015) (Journal PubCorrectionFinal Draft (corrected), Supporting Information (corrected), Data Link, arXiv)

S. Xu, S.H. Shim, D. Morgan,
Origin of Fe3+ in Fe-containing, Al-free Mantle Silicate Perovskite,

Earth and Planetary Science Letters, 409, 319-328, (2015) (Journal PubFinal Draft, Corrections, arXiv)

A. Kaczmarowski, S. Yang, I. SzlufarskaD. Morgan,
Genetic Algorithm Optimization of Defect Clusters in Crystalline Materials,
Computational Materials Science, 98, 234-244, (2015) (Journal PubFinal Draft)


L. Barnard, D. Morgan
Ab initio molecular dynamics simulation of interstitial diffusion in Ni–Cr alloys and implications for radiation induced segregation
Journal of Materials Science, 449, 225-233, (2014) (Journal Pub)
L. Jamison, K.Sridharan, S. Shannon, I. Szlufarska
Temperature and Irradiating Species Dependence of Radiation Response of Nanocrystalline Silicon Carbide
Journal of Materials Science, 29, 2871-2880, (2014) (Journal Pub)
R. Jacobs, J. H. Booske, D. Morgan
Electron Emission Energy Barriers and Stability of Sc2O3 with Adsorbed Ba and Ba-O
Journal of Physical Chemistry C, 118, 19742-19758, (2014) (Journal PubFinal Draft, arXiv)

GaAs1-y-zPyBiz, an alternative reduced band gap alloy system lattice-matched to GaAs
K. Forghani, Y. Guan, M. Losurdo, G. Luo, D. Morgan, S. E. Babcock, A. S. Brown, L. J. Mawst, and T. F. Kuech
Applied Physics Letters, 105, 111101, (2014) (Journal Pub)

Dynamic layer rearrangement during growth of layered oxide films by molecular beam epitaxy

J. H. Lee, G. Luo, I. C. Tung, S. H. Chang, Z. Luo, M. Malshe, M. Gadre, A. Bhattacharya, S. M. Nakhmanson, J. A. Eastman, H. Hong, J. Jellinek, D. Morgan, D. D. Fong, J. W. Freeland
Nature Materials, 13, 879–883, (2014) (Journal PubFinal Draft)

Effects of confinements on morphology of InxGa1xAs thin film grown on sub-micron patterned GaAs substrate: Elastoplastic phase field model
M. Arjmand, J. Deng, N. Swaminathan, D. MorganI. Szlufarska
Journal of Applied Physics, 116, 114313, (2014) (Journal PubFinal Draft)

Thermodynamic models of low-temperature Mn–Ni–Si precipitation in reactor pressure vessel steels
Wei Xiong, Huibin Ke, Ramanathan Krishnamurthy, Peter Wells, Leland Barnard, G. Robert Odette, D. Morgan
MRS Communications, 4, 101-105 (2014) (Journal PubFinal DraftCALPHAD database)

First-principles molecular dynamics modeling of the molten fluoride salt with Cr solute

H. O. Nam, A. Bengtson, K. Vörtler, S. Saha, R. Sakidja, D. Morgan
Journal of Nuclear Materials, 449, 148-157 (2014) (Journal Pub, Final Draft)

Anomalous Interface and Surface Strontium Segregation in (La1-ySry)(2)CoO4 +/-delta/La1-xSrxCoO3-delta Heterostructured Thin Films
Z. X. Feng, Y. Yacoby, M. J. Gadre, Y. L. Lee, W. T. Hong, H. Zhou, M. D. Biegalski, H. M. Christen, S. B. Adler, D. Morgan, Y. Shao-Horn
Journal of Physical Chemistry Letters, 5, 1027-1034 (2014) (Journal Pub, Final Draft)

Joint experimental and computational O-17 solid state NMR study of Brownmillerite Ba2In2O5
R. Dervisoglu, D. S. Middlemiss, F. Blanc, L. A. Holmes, Y. L. Lee, D. Morgan, C. P. Grey
Physical Chemistry Chemical Physics, 16, 2597-2606, (2014) (Journal Pub, Final Draft)

Strontium influence on the oxygen electrocatalysis of La2-xSrxNiO4 +/-delta (0.0 <= x(Sr) <= 1.0) thin films
D. Lee, Y. L. Lee, A. Grimaud, W. T. Hong, M. D. Biegalski, D. Morgan, Y. Shao-Horn
Journal of Materials Chemistry A, 2, 6480-6487, (2014) (Journal Pub, Final Draft)

Picometer-precision analysis of STEM images of Pt nanocrystals
A. B. Yankovich, B. Berkels, W. Dahmen, P. Binev, S. I. Sanchez, S. A. Bradley, A. Li, I. Szlufarska, P. Voyles
Nature Communications, 5, 4155, (2014) (Journal Pub)

Effects of interfacial bonding on friction and wear at silica/silica interfaces
A. Li, Y. Liu, I. Szlufarska
Tribology Letters, 56, 481-490, (2014) (Journal Pub)

Modeling the effect of dissolved hydrogen sulfide on Mg2+-water complex on dolomite {104} surface
Z. Shen, Y. Liu, H. Xu I. Szlufarska
Journal of Physical Chemistry C, 118, 15716-15722, (2014) (Journal Pub, arXiv)

Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures

Thomas Angsten, Tam Mayeshiba, Henry Wu, D. Morgan
New Journal of Physics, 16, 015018, (2014)  (Journal Pub, Final DraftData)

Accelerated atomistic simulation study on the stability and mobility of carbon tri-interstitial cluster in cubic SiC
H. Jiang, C. Jiang, D. MorganI. Szlufarska
Computational Materials Science, 89, 182-188, (2014) (Journal Pub, arXiv)

Experimental and ab initio study of enhanced resistance to amorphization of nanocrystalline silicon carbide under electron irradiation
L. Jamison, M-J. Zheng, S. Shannon, T. Allen, D. MorganI. Szlufarska
Journal of Nuclear Materials, 445, 181-189, (2014)  (Journal Pub)

Kinetic Monte Carlo simulations of effective diffusivities on grain boundary networks
J. Deng, D. MorganI. Szlufarska
Computational Materials Science, 93, 36-45, (2014) (Journal Pub, Final Draft)

Green-Kubo relation for friction at liquid/solid interface
K. Huang, I. Szlufarska
Physical Review E, 89, 032119, (2014) (Journal Pub, Final Draft, arXiv)

Z-contrast imaging and ab initio study on “d” superstructure in sedimentary dolomite with “molar tooth” structure
Z. Shen, H. Konishi, I. Szlufarska, P. E. Brown, H. Xu
American Mineralogist, 99, 1413-1419, (2014) (Journal Pub, arXiv)

Crystal structures of laihunite and intermediate phases between laihunite-1M and fayalite: Z-contrast imaging and ab initio study
H. Xu, H. Konishi, Z. Shen, P. Fu, I. Szlufarska
American Mineralogist, 99, 881-889, (2014) (Journal Pub, Final Draft)

First-principles molecular dynamics modeling of the LiCl-KCl molten salt system
A. Bengtson, H. Nam, S. Saha, R. Sakidja, D. Morgan
Computational Materials Science, 83, 362–370, (2014)  (Journal Pub, Final Draft)

Effect of surface strain on oxygen adsorption on Zr (0001) surface
X.Wang, M.Khafizov, I. Szlufarska
Journal of Nuclear Materials, 445, 1-6, (2014)  (Journal Pub, Final Draft)

Structure and stability of small carbon interstitial clusters in 3C-SiC
C. Jiang, D. MorganI. Szlufarska
Acta Materialia, 62, 162-172, (2014)  (Journal Pub, Final Draft)

Plasticity controlled friction and wear of nanocrystalline SiC
M. Mishra, C. Tangpatjaroen, I. Szlufarska
Journal of American Ceramic Society, 97, 1194-1201, (2014) (Journal Pub, Final Draft)

Effect of grain boundary stresses on sink strength
C. Jiang, N. Swaminathan, D. MorganI. Szlufarska
Materials Research Letters, 2, 100-106, (2014)  (Journal Pub, Final Draft)


Ab initio energetics of charge compensating point defects: A case study on MgO
S. K. Lin, C. K. Yeh, B. Puchala, Y. L. Lee, D. Morgan
Computational Materials Science, 73, 41-55, (2013)  (Journal Pub)

Ab initio study of structurally bound water at cation vacancy sites in Fe- and Al-oxyhydroxide materials
N. Pinney, D. Morgan
Geochimica Et Cosmochimica Acta, 114, 94-111, (2013)  (Journal Pub)

Dependence on grain boundary structure of radiation induced segregation in a 9 wt.% Cr model ferritic/martensitic steel
K. G. Field, L. M. Barnard, C. M. Parish, J. T. Busby, D. Morgan, T. R. Allen
Journal of Nuclear Materials, 435, 172-180, (2013)  (Journal Pub)

Effect of anomalous compressibility on Fe diffusion in ferropericlase throughout the spin crossover in the lower mantle

S. Saha, A. Bengtson, D. Morgan
Earth and Planetary Science Letters, 362, 1-5, (2013)  (Journal Pub)

Molecular scale understanding and design of solid oxide fuel cell cathodes
D. Morgan, Y. L. Lee, M. Gadre and A. Ngo
Abstracts of Papers of the American Chemical Society, 246, (2013)  (Journal Pub)

A-Site Diffusion in La1-xSrxMnO3: Ab Initio and Kinetic Monte Carlo Calculations
B. Puchala, Y. L. Lee, D. Morgan
Journal of the Electrochemical Society, 160, F877-F882 (2013)  (Journal Pub)

Spatially Resolved Mapping of Oxygen Reduction/Evolution Reaction on Solid-Oxide Fuel Cell Cathodes with Sub-10 nm Resolution
A. Kumar, D. Leonard, S. Jesse, F. Ciucci, E. A. Eliseev, A. N. Morozovska, M. D. Biegalski, H. M. Christen, A. Tselev, E. Mutoro, E. J. Crumlin, D. Morgan, Y. Shao-Horn, A. Borisevich, S. V. Kalinin
Acs Nano, 7, 3808-3814 (2013)  (Journal Pub)

Spin state of iron in Fe3O4 magnetite and h-Fe3O4

A. Bengtson, D. Morgan, U. Becker
Physical Review B, 87, 155141, (2013)  (Journal Pub)

Tuning the Spin State in LaCoO3 Thin Films for Enhanced High-Temperature Oxygen Electrocatalysis
W.T. Hong, M. Gadre, Y.L. Lee, M.D. Biegalski, H.M. Christen, D. Morgan, S.H. Yang
The Journal of Physical Chemistry Letters, 4, 2493-2499, (2013)  (Journal Pub)

Thermodynamic modeling of the U–Zr system – A revisit
Wei Xiong, Wei Xie, Chao Shen, D. Morgan
Journal of Nuclear Materials, 443, 331, (2013)  (Journal Pub)

Correlation and relativistic effects in U metal and U-Zr alloy: Validation of ab initio approaches

Wei Xie, Wei Xiong, Chris A. Marianetti, D. Morgan
Physical Review B, 88, 235128, (2013)  (Journal Pub, Reply to Comments)

Amorphization driven by defect-induced mechanical instability
C. Jiang, M-J. Zheng, D. MorganI. Szlufarska
Physical Review Letters, 111, 155501, (2013)  (Journal PubFinal Draft)

Energy barriers for point defect reactions in 3C silicon carbide

M.-J. Zheng, N. Swaminathan, D. MorganI. Szlufarska
Physical Review B, 88, 054105, (2013)  (Journal PubFinal Draft)

Thermodynamics of Al-substitution in Fe-oxyhydroxides
N. Pinney, D. Morgan
Geochimica Et Cosmochimica Acta, 120, 514-530, (2013) (Journal PubFinal Draft)

Simulating mechanical behavior of ceramics under extreme conditions
I. Szlufarska, K.T. Ramesh, D. Warner
Annual Review of Materials Research, 43, 131-156, (2013)  (Journal Pub)

Dislocation controlled wear in single crystal silicon carbide
M. Mishra, I. Szlufarska
Journal of Materials Science, 48, 1593-1603, (2013)  (Journal Pub)

The role of recombination kinetics and grain size on radiation induced amorphization
N. Swaminathan, D. Morgan, I. Szlufarska
Physical Review B, 86, 214110, (2013)  (Journal Pub)

Nanoscale heat transfer: Single hot contacts
Y. Mo and I. Szlufarska
Nature Materials, 12, 9-11, (2013)  (Journal Pub)

DFT-based prediction of fission product sorption on carbon structures under O2 ingress conditions
A. Londono-Hurtado, I. Szlufarska, D. Morgan
Journal of Nuclear Materials, 437, 389-400, (2013)  (Journal Pub)

Cs and Ag co-incorporation in cubic silicon carbide
A. Londono-Hurtado, D. Morgan, I. Szlufarska
Journal of Nuclear Materials, 439, 65-71, (2013)  (Journal Pub)

Ab initio energetics of charge compensating point defects: a case study on MgO
S.-k. Lin, B. Puchala, Y.-L. Lee, D. Morgan, J.A. van Orman
Computational Materials Science, 73, 41-55, (2013)  (Journal Pub)


Friction and slip at solid/liquid interfaces in vibrational systems
K. Huang, I. Szlufarska
Langmuir, 28, 17302-17312, (2012)  (Journal Pub, arXiv)

Carbon tri-interstitial defect: A model for the DII center
C. Jiang, D. Morgan, I. Szlufarska
Physical Review B, 86, 144118, (2012)  (Journal Pub)

Chemical Origins of frictional aging
Yun Liu, I. Szlufarska
Physical Review Letters, 109, 186102, (2012).  (Journal Pub)

AFLOW: An Automatic Framework for High-Throughput Materials Discovery
S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. J. Mehl, H. T. Stokes, D. O. Demchenko, D. Morgan
Computational Materials Science, 58, 218-226, (2012).  (Journal Pub)

Microstructural Processes in Irradiated Materials And Characterization With Neutron And Synchrotron Radiation Preface
G. S. Was, T. S. Byun, S. Y. Hu, D. Morgan, Y. Nagai, and M. Kerr
Journal of Nuclear Materials, 425, 1-1 (2012)  (Journal Pub)

On the stability of electrocatalytic Pt nanoparticle ensembles: Growth trajectories and growth mechanisms uncovered by in-situ Small Angle X-ray Scattering (SAXS)
C. Yu, E. F. Holby, R. Zhang, M. F. Toney, D. Morgan,and P. Strasser
ChemCatChem, 4, 766-770, (2012).  (Journal Pub)

Modeling Radiation Induced Segregation in Ni-Cr Model Alloys From First Principles
L. Barnard, J. D. Tucker, S. Choudhury, T. R. Allen, D. Morgan
Journal of Nuclear Materials, 425, 8-15, (2012) (Journal Pub)

Application of Pt Nanoparticle Dissolution and Oxidation Modeling to Understanding Degradation in PEM Fuel Cells
E.F. Holby, D. Morgan
Journal of Electrochemical Society, 159, 8578-8591, (2012) (Journal Pub)

Modeling Deep Burn TRISO Particle Nuclear Fuel
T. M. Besmann, R. E. Stoller, G. Samolyuk, P. C. Schuck, S. I. Golubov, S. P. Rudin, J. M. Willis, J. Do. Coe, B. D. Wirth, S. Kim, D. Morgan and I. Szlufarska.
Journal of Nuclear Materials, 430, 181-189, (2012)  (Journal Pub)

In-situ Anomalous Small-Angle X-Ray Scattering Studies of Platinum Nanoparticle Fuel Cell Electrocatalyst Degradation
J.A. Gilbert, N.N. Kariuki, R. Subbaraman, A.J. Kropf, M.C. Smith, E.F. Holby, D. Morgan, D.J. Myers
Journal of the American Chemical Society, 134, 14823-14833, (2012)  (Journal Pub)

Diffusion of Ni, Co, Fe and Mn in periclase: Experiments and first-principles calculations
K.L. Crispin, S. Saha D. Morgan, J.A. van Orman
Earth and Planetary Science Letters, 357-358, 42-53, (2012)  (Journal Pub)

Ab initio study of the strain dependent thermodynamics of Bi doping in GaAs
H. Jacobsen, B. Puchala, T. F. Kuech, D. Morgan
Physical Review B, 86, 085207, (2012)  (Journal Pub)

Stable p-Type Conduction from Sb-Decorated Head-to-Head Basal Plane Inversion Domain Boundaries in ZnO Nanowires
Andrew B Yankovich, Brian Puchala, Fei Wang, Jung-hun Seo, D. Morgan,, Xudong Wang, Zhenqiang Ma, Alex V Kvit, and Paul M. Voyles
Nano Letters, 12, 1311, (2012).  (Journal Pub)

Stable interstitial dopant – vacancy complexes in ZnO
B. Puchala and D. Morgan
Physical Review B, 85, 195207, (2012)  (Journal Pub)

Atomistic modeling of As diffusion in ZnO
B. Puchala and D. Morgan
Physical Review B, 85, 064106, (2012)  (Journal Pub)

A review of fission product sorption in carbon structures

Londono-Hurtado,A., Bratton, R., D. MorganI. Szlufarska
Journal of Nuclear Materials, 426, 254-267, (2012)  (Journal Pub)

First principle study of Cs and Sr sorption on carbon structures
Londono-Hurtado,A., D. MorganI. Szlufarska
Journal of Applied Physics, 111, 094912, (2012) (Journal Pub)

Intrinsic defects and conduction characteristics of Sc2O3 in thermionic cathode systems
Ryan M. Jacobs, John H. Booske, D. Morgan
Physical Review B, 86, 054106, (2012) (Journal Pub, arXiv)

Surface strontium enrichment on highly active perovskites for oxygen electrocatalysis in solid oxide fuel cells
Ethan J. Crumlin, Eva Mutoro, Zhi Liu, Michael E. Grass, Michael D. Biegalski, Yueh-Lin Lee, D. Morgan, Hans M. Christen, Hendrik Bluhm and Yang Shao-Horn
Energy & Environmental Science, 5, (3), 6081-6088, (2012) (Journal Pub)

Cation interdiffusion model for enhanced oxygen kinetics at oxide heterostructure interfaces
M.J. Gadre, Y.-L. Lee, D. Morgan
Physical Chemistry Chemical Physics, 14, (8), 2606-2616, (2012) (Journal Pub)

Friction model for single asperity elastic-plastic contacts
M. Mishra, P. Egberts, R. Bennewitz, I. Szlufarska
Physical Review B, 86, 045452, (2012) (Journal Pub)

Radiation effects in SiC for nuclear structural applications
Y. Katoh, L. L. Snead, I. Szlufarska, W. J. Weber
Current Opinion in Solid State & Materials Science, 16, 143-152, (2012) (Journal Pub)

Thermodynamics and Hysteresis of Oxide Formation and Removal on Platinum (111) Surfaces
E. F. Holby, J. Greeley, D. Morgan
Journal of Physical Chemistry C, 116, 9942-9946, (2012) (Journal Pub)

Application of Pt Nanoparticle Dissolution and Oxidation Modeling to Understanding Degradation in PEM Fuel Cells
E. F. Holby, D. Morgan
Journal of the Electrochemical Society, 159, 578-591, (2012) (Journal Pub)

Radiation interaction with tilt grain boundaries in beta-SiC
N. Swaminathan, M. Wojdyr, D. MorganI. Szlufarska
Journal of Applied Physics, 111, 054918, (2012)  (Journal Pub)

A review of fission product sorption in carbon structures
A. Londono-Hurtado, I. Szlufarska, R. Bratton, D. Morgan
Journal of Nuclear Materials, 426, 254-267, (2012)  (Journal Pub)

Analytical model for plowing friction at nanoscale
M. Mishra, I. Szlufarska
Tribology Letters, 45 , 417-426, (2012)  (Journal Pub)

Ab initio and empirical defect modeling of LaMnO3±δ for solid oxide fuel cell cathodes
Y.-L. Lee, D. Morgan
Physical Chemistry Chemical Physics, 14, (1), 290-302 (2012) (Journal Pub, Corrections)

An ab-initio study of Ti-Y-O nanocluster energetics in nanostructured ferritic alloys
L. Barnard, G. R. Odette, I. SzlufarskaD. Morgan
Acta Materialia, 60 (3), 935-947 (2012) (Journal Pub)

Cs diffusion in cubic silicon carbide
D. Shrader, I. SzlufarskaD. Morgan
Journal of Nuclear Materials, 421, 89-96 (2012) (Journal Pub)


Ab-initio based modeling of diffusion in dilute bcc Fe-Ni and Fe-Cr alloys and implications for radiation induced segregation
Choudhury S., Barnard L., Tucker J. D., T.R. Allen, B. Wirth, M. Asta, D. Morgan
Journal of Nuclear Materials, 411, 1-14, (2011)  (Journal Pub)

Assessment of radiation-induced segregation mechanisms in austenitic and ferritic-martensitic alloys
Was Gary S., Wharry Janelle P., Frisbie Brian, Wirth Brian D., Morgan Dane, Tucker Julie D., Allen Todd R.
Journal of Nuclear Materials, 411, 41-50, (2011)  (Journal Pub)

Ab initio based modeling of perovskites for solid oxide fuel cell cathodes
Lee Yueh-Lin, Morgan Dane, Kleis Jesper, Rossmeisl Jan
Abstracts of Papers of the American Chemical Society, 241, (2011)  (Journal Pub)

Diffusion of Ag along Σ3 grain boundaries in 3C-Si
S. Khalil, N. Swaminathan, D. Shrader, A. Heim, D. Morgan and I. Szlufarska
Physical Review B, 84, 214104, (2011)  (Journal Pub)

Effects of spin transition on diffusion of Fe2+ in ferropericlase in Earth’s lower mantle
S. Saha, A. Bengtson, K. L. Crispin, J. A. Van Orman, and D. Morgan
Physical. Review B, 84, 184102, (2011)   (Journal Pub)

Prediction of solid oxide fuel cell cathode activity with first-principles descriptors
Y.-L. Lee, J. Kleis, J. Rossmeisl, Y. Shao-Horn,and D. Morgan
Energy and Environmental Science, 4, 3966, (2011)  (Journal Pub)

Strength of ultrananocrystalline diamond controlled by friction of buried interfaces
Y. Mo, D. Stone, and I. Szlufarska
Journal of Physics D, 44, 405401, (2011)  (Journal Pub)

Ab initio based rate theory model of radiation induced amorphization in β-SiC
N. SwaminathanD. MorganI. Szlufarska
Journal of Nuclear Materials, 414, 413-439, (2011)  (Journal Pub)

Self nanoscaling of the soft magnetic phase in bulk nanocomposite magnets
C. Rong, Y. Zhang, N. Poudyal, I. Szlufarska, R. J. Hebert, M. J. Kramer, J. Ping Liu
Journal of Materials Science, 18, 6065-6074, (2011)  (Journal Pub)

Ab initio and thermodynamic modelling of alloying effects on activity of sacrificial aluminium anodes
A. Sharma, C. Zhang, Y. A. Chang, R. Knoeppel, D. Morgan
Corrosion Science, 53 (5), 1724-1731, (2011) (Journal Pub)

Epitaxial Strain-Induced Chemical Ordering in La0.5Sr0.5CoO3−δ Films on SrTiO3
W. Donner, C. Chen, M. Liu, A. J. Jacobson, Y.-L. Lee, M. Gadre, D. Morgan
Chemistry of Materials, 23 (4), 984–988, (2011) (Journal Pub)

Ag Diffusion in Cubic Silicon Carbide
D. Shrader, S. Khalil, T. Gerczak, T. Allen, A. Heim, I. SzlufarskaD. Morgan
Journal of Nuclear Materials, 408, 257-271, (2011) (Journal Pub)


Investigation of Barium-Scandium-Oxygen Coatings on Tungsten for Electron Emitting Cathodes
V. Vlahos, J.H. Booske, and D. Morgan
Physical Review B, 81, 054207, (2010)  (Journal Pub)

Ab-Initio Based Modeling of Diffusion in BCC Fe-Ni-Cr Alloys and Implications for Radiation Induced Segregation
S. Choudhury, L. Barnard, J.D. Tucker, T.R. Allen, B. Wirth, M. Asta, and D. Morgan
Journal of Nuclear Materials, 411 (1-3), 1-14, (2010)  (Journal Pub)

Ab initio-based diffusion theory and tracer diffusion in Ni-Cr and Ni-Fe alloys
J.D. Tucker, R. Najafabadi, T.R. Allen, and D. Morgan
Journal of Nuclear Materials, 405, (3), 216-234, (2010)  (Journal Pub)

First-Principles Calculation Aided Thermodynamic Modeling of the Mo-Re system
Y. Yang, C. Zhang, S. Chen, D. Morgan, and Y. Austin Chang
Intermetallics, 18, (4), 574-581, (2010)  (Journal Pub)

Modeling of Ag diffusion in TRISO coated fuel particles
Szlufarska, I.Morgan, D., Khalil S., Shrader D., Heim A.
Transactions of the American Nuclear Society, 102, 751-752, (2010)

Modeling Deep Burn Particulate Nuclear Fuel
Besmann, TM, Stoller, RE, Smolyuk, G. Schuck, PC, Wills, JM, Stan, MA, Wirth, BD, Kims, S,Morgan, D., Szlufarska, I
Transactions of the American Nuclear Society, 102, 749-750, (2010)

Surface chemical analysis and ab initio investigations of CsI coated C fiber cathodes for high power microwave sources
V. Vlahos, D. Morgan, M. LaCour, K. Golby, D. Shiffler, and J. H. Booske
Journal of Applied Physics, 107, 044903, (2010).  (Journal Pub)

Energetics and structure of <001> tilt grain boundaries in SiC
M. Wojdyr, S. Khalil, Y. Liu, I. Szlufarska
Modelling and Simulation of Materials Science and Engineering 18, 075009 (2010)  (Journal Pub)

Effects of grain size and grain boundaries on defect production in nanocrystalline 3C-SiC
N. Swaminathan, P. J. Kamenski, D. MorganI. Szlufarska
Acta Materialia, 58, 2843-2853 (2010)  (Journal Pub)

Impact of Substitutional and Interstitial Carbon Defects on Lattice Parameters in MgB
A.K. Bengtson, C.W. Bark, J. Giencke, C.-B. Eom, D. Morgan
Journal of Applied Physics, 107, 023902 (2010) (Journal Pub)

Effect of trace moisture on friction
Y. Liu, I. Szlufarska
Applied Physics Letters 96, 101902 (2010) (Journal Pub)

Ab initio study of point defect structures and energetics in ZrC
S. Kim, I. SzlufarskaD. Morgan
Journal of Applied Physics 107, 053521 (2010) (Journal Pub)

First Principles Investigation Of Oxygen Vacancies In Columbite MNb2O6 (M = Mn, Fe, Co, Ni, Cu)
M. Arroyo Y De Dompablo, Y.-L. Lee, D. Morgan
Chemistry of Materials, 22, (3), 906–913, (2010) (Journal Pub)

Roughness picture of friction in dry nanoscale contacts
Y. Mo, I. Szlufarska
Physical Review B, 81, 035405 (2010) (Journal Pub)


Density functional theory study of ferrihydrite and related Fe-oxyhydroxides
N. Pinney, D. Morgan, J.D. Kubicki, D. Middlemiss, C. Grey
Chemistry of Materials, 21, 5727–5742 (2009) (Journal Pub)

Ab initio Oxygen Reduction Reaction Energetics of LaBO3 (B=Mn, Fe, Co, and Ni) (001) Surfaces for Solid Oxide Fuel Cell Cathodes
Y.-L. Lee, J. Kleis, J. Rossmeisl, D. Morgan
Physical Review B, 80, 224101,(2009) (Journal Pub)

Ab Initio Investigation of the Surface Properties of Dispenser B-type and Scandate Thermionic Emission Cathodes
V. Vlahos, Y.-L. Lee, D. Morgan, J. Booske, L. Turek, M. Kirshner, R. Kowalczyk, C. Wilsen
Applied Physics Letters, 94, 184102 (2009) (Journal Pub)

Pt Nanoparticle Stability in PEM Fuel Cells: Influence of Particle Size Distribution and Crossover Hydrogen
E.F. Holby, W.C. Sheng, Y. Shao-Horn, D. Morgan
Energy Environ. Sci., DOI: 10.1039/b821622n (2009) (Journal Pub)

Electronic and Magnetic Structures of the Postperovskite-type Fe2O3 – Implications for Planetary Magnetic Records and Deep Interior Transitions
S.-H. Shim, A. Bengtson, D. Morgan, W. Sturhahn, K. Catalli, J. Zhao, M. Lerche, V. Prakapenka
PNAS, 106, 5508 (2009) (Journal Pub)

Experimental Investigation and Thermodynamic Modeling of the Ni–Al–Ru Ternary System
J. Zhu, C. Zhang, W. Cao, Y. Yang, F. Zhang, S. Chen, D. Morgan, Y.-A. Chang
Acta Materialia, 57, 202, (2009) (Journal Pub)

First principles study of the Li diffusion in Li2NiO2
K. Kang, D. Morgan, G. Ceder
Physical Review B, 79, 014305 (2009) (Journal Pub)

Possibility of high-pressure transformation during nanoindentation of Si
M. Mishra, I. Szlufarska
Acta Materialia, 57, 6156-6165, (2009) (Journal Pub)

Origin of the isotope effect on solid friction
Y. Mo, M. H. Muser, I. Szlufarska
Physical Review B, 80, 155438, (2009) (Journal Pub)

Experimental and simulation insight on the transport of silver fission product in SiC
T. Gerczak, L. Tan, T.R. Allen, S. Khalil, D. Shrader, Y. Liu, D. MorganI. Szlufarska
Proceedings of the 4th international topical meeting on high temperature reactor technology,2, 715-723 (2009) (Journal Pub)

Mössbauer Modeling to Interpret the Spin State of Iron in (Mg,Fe)SiO3 Perovskite
A Bengtson, J Li, D. Morgan
Geophysical Research Letters, 36, L15301 (2009) (Journal Pub)

Competition between strain and chemistry effects on adhesion of Si and SiC
Y. Liu, I. Szlufarska
Physical Review B, 79, 094109 (2009) (Journal Pub)

Friction laws at the nanoscale
Y. Mo, K. Turner, I. Szlufarska
Nature, 457, 1116 – 1119, (2009) (Journal Pub)


Modeling of phase stability of the fcc phases in the Ni-Ir-Al system using the cluster/site approximation method coupling with first-principles calculations
C Zhang, J Zhu, A Bengtson, D. Morgan, F Zhang, WS Cao, YA Chang
ACTA MATERIALIA, 56 (11), 2576-2584, (2008) (Journal Pub)

Non-dilute Diffusion from First Principles: Li Diffusion in Li
Anton Van der Ven, John C. Thomas, Qingchuan Xu, Benjamin Swoboda, Dane Morgan
Physical Review B, 78, 104306, (2008) (Journal Pub)

Thermodynamic modeling of the Cr-Pt binary system using the cluster/site approximation coupling with first-principles energetics calculation
C Zhang, J Zhu, A Bengtson, D. Morgan, F Zhang, Y Yang, YA Chang
ACTA MATERIALIA, 56, (19), 5796-5803, (2008) (Journal Pub)

Origin of the dependence of magnetoresistance on the composition of Co100-xFexelectrodes in magnetic tunnel junctions
J. Joshua Yang, A.K. Bengtson, C.-X. Ji, D. Morgan, Y.A. Chang
Journal of Applied Physics, 103 (5), 056102, (2008) (Journal Pub)

Crystal structure effect of ferromagnetic electrode on tunneling magnetoresistance
J. Joshua Yang, A.K. Bengtson, C.-X. Ji, D. Morgan, Y.A. Chang
ACTA MATERIALIA, 56 (7), 1491-1495, (2008) (Journal Pub)

Recent Advances in Single-Asperity Nanotribology
I. Szlufarska, M. Chandross, R. Carpick
Journal of Physics D: Applied Physics, 41, 123001, (2008) (Invited) (Journal Pub)

Study of the composition dependence of the pressure-induced spin crossover in perovskite (Mg1-x,Fex)SiO3
A. Bengtson, K. Persson, D. Morgan
Earth and Planetary Science Letters, 265, 3-4, 535-545, (2008) (Journal Pub)


Instability of Supported Platinum Nanoparticles in Low-Temperature Fuel Cells
Y. Shao-Horn, W.C. Sheng, S. Chen, P.J. Ferreira, E. Holby, D. Morgan
Topics in Catalysis, 46, 3-4, 285-305 (2007) (Journal Pub)

Transition of nc-SiC Powder Surface into Grain Boundaries during Sintering by Molecular Dynamics Simulation and Neutron Powder Diffraction
M. Wojdyr, Y. Mo, E. Grzanka, S. Stelmakh, S. Gierlotka, Th. Proffen, T. W. Zerda, B. Palosz, I. Szlufarska
Zeitschrift fur Krystallographie, Suppl. 26, 255, (2007) (Journal Pub)

Multimilion-Atom Nanoindentation Simulation of Crystalline Sillicon Carbide: Orientation Dependence and Anisotropic Pileup
H.-P. Chen, R. K. Kalia, A. Nakano, P. Vashishta, I. Szlufarska
Journal of Applied Physcis, 102, 063514 (2007) (Journal Pub)

Ab initio study of the effects of thin CsI coatings on the work function of graphite cathodes
V. Vlahos, J. H. Booske, D. Morgan
Applied Physics Letters, 91, 144102, (2007) (Journal Pub)

A molecular dynamics study of nanoindentation of amorphous silicon carbide
I. Szlufarska, R. Kalia, A.Nakano, P. Vashishta
Journal of Applied Physics, 102, 023509, (2007) (Journal Pub)

Simultaneous Enhancement of Toughness, Ductility, and Strength of Nanocrystalline Ceramics
Y. Mo, I. Szlufarska
Applied Physics Letters, 90, 181926, (2007) (Journal Pub)

Multimilion-Atom Nanoindentation Simulation of Crystalline Silicon Carbide: Orientation Dependence and Anisotropic Pileup
H.-P. Chen, R. K. Kalia, A. Nakano, P. Vashishta, I. Szlufarska
Materials Research Society Proceedings, 1021E (edited by R. F. Cook et al), Warrendale, PA, 2007, 1021-HH03-08 (Journal Pub)

Molecular Dynamics Simulation of High Strain-Rate Deformation in Nanocrystalline Silicon Carbide
Y. Mo, I. Szlufarska (edited by R. F. Cook et al)
Materials Research Society Proceedings 1021E  (edited by R. F. Cook et al), Warrendale, PA, 2007, 1021-HH04-02 (Journal Pub)


Phase Diagram of the Mg Insertion into Chevrel Phases, MgXMo6T8 (T = S, Se) 1. Crystal Structure of the Sulfides
E. Levi, E. Lancry, A. Mitelman, D. Aurbach, G. Ceder, D. Morgan, O. Isnard
Chemistry of Materials, 18, 5492. 2006 (Journal Pub)

Data-mining-driven quantum mechanics for the prediction of structure
Ceder, G.; Morgan, D.; Fischer, C.; Tibbetts, K.; Curtarolo, S.
MRS BULLETIN, v.31, (12): 981-985, (2006) (Invited) (Journal Pub)

Ab initio study of the composition dependence of the pressure-induced spin transition in the (Mg1-x,Fex)O system
Persson, K. ; Bengtson, A. ; Ceder, G. ; Morgan, D.
Geophysical Research Letters, 33, 16, L16306, (2006) (Journal Pub)

Predicting crystal structure by merging data mining with quantum mechanics
Fischer, C. C. ; Tibbetts, K. J. ; Morgan, D. ; Ceder, G.
Nature Materials, 5 (8), 641-646, (2006) (Journal Pub)

Ultra-fast evaluation of protein energies directly from sequence
Grigoryan, G. ; Zhou, F. ; Lustig, S. R. ; Ceder, G. ; Morgan, D. ; Keating, A. E.
Plos Computational Biology, 2, 6, 551-563, (2006) (Journal Pub)

Phase stability of nickel hydroxides and oxyhydroxides
Van der Ven, A. ; Morgan, D. ; Meng, Y. S. ; Cederc, G.
J. Electrochem. Soc., 153, 2, A210-A215 (2006) (Journal Pub)

Atomistic simulations of nanoindentation
Szlufarska, I.
Materials Today , 9, 5, 42-50, (2006) (Invited) (Journal Pub)

Spin transitions in the FexMn1-xS2 system
Persson, K. ; Ceder, G. ; Morgan, D.
Physical Review B, 73, 11, 11520, (2006) (Journal Pub)

Phase stability of Nickel Hydroxides
A. Van der Ven, D. Morgan, Y. S. Meng, and G. Ceder
Journal of Electrochemical Society, 153, 2, A210-A215, (2006) (Journal Pub)

Coarsening of Pt Nanoparticles in Proton Exchange Membrane Fuel Cells Upon Potential Cycling
Y. Shao-Horn, P.J. Ferreira, G.J. la O’, D. Morgan, H. Gasteiger, R. Makhariac
Electrochemical Transactions, 1, 185-195, (2006) (Journal Pub)


Atomistic mechanisms of amorphization during nanoindentation of SiC: a molecular dynamics study
Szlufarska, I. ; Kalia, R. K. ; Nakano, A. ; Vashishta, P.
Physical Review B, 71, 174113, (2005) (Journal Pub)

Coarse-graining protein energetics in sequence variables
Zhou, F. ; Grigoryan, G. ; Lustig, S. R. ; Keating, A. E. ; Ceder, G. ; Morgan, D.
Phys. Rev. Lett., 95, 14, 148103, (2005) (Journal Pub)

Accuracy of Ab-Initio Methods in Predicting the Crystal Structures of Metals: Review of 80 Binary Alloys
S. Curtarolo, D. Morgan, G. Ceder
CALPHAD, 29, 163, (2005) (Journal Pub)

Thermodynamics of spinel LixTiO2 from first principles
Wagemaker, M. ; Van Der Ven, A. ; Morgan, D. ; Ceder, G. ; Mulder, F. M. ; Kearley, G. J.
Chem. Phys., 317, 2-3, 130-136, (2005) (Journal Pub)

A crossover in the mechanical response of nanocrystalline ceramics
Szlufarska, I. ; Nakano, A. ; Vashishta, P.
Science, 309, 5736, 911-914, (2005) (Journal Pub)

Atomistic processes during nanoindentation of amorphous silicon carbide
Szlufarska, I. ; Kalia, R. K. ; Nakano, A. ; Vashishta, P.
Appl. Phys. Lett. , 86, 2, 021915, (2005) (Journal Pub)

Instability of Pt/C electrocatalysts in proton exchange membrane fuel cells – A mechanistic investigation
Ferreira, P. J. ; la O’, G. J. ; Shao-Horn, Y. ; Morgan, D. ; Makharia, R. ; Kocha, S. ; Gasteiger, H. A.
J. Electrochem. Soc., 152, 11, A2256-A227, (2005) (Journal Pub)

Data Mining in Materials Development
D. Morgan, G. Ceder
The Handbook of Materials Modeling, Vol. 1, Springer, pp. 395-421 (2005) (Journal Pub)

High-Throughput and Data Mining with Ab-Initio Methods
D. Morgan, S. Curtarolo, G. Ceder
Meas. Sci. Tech., 16, 296, 1, (2005) (Journal Pub)

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