Publications in 2016

S. Xu, S. -H. Shim, D. Morgan
Corrigendum to “Origin of Fe3+ in Fe-containing, Al-free mantle silicate perovskite” [Earth Planet. Sci. Lett. 409 (2014) 319-328]
Earth and Planetary Science Letters, 442, 231-232, (2016) (Journal Pub)

T. Mayeshiba, D. Morgan
Correction: Strain effects on oxygen migration in perovskites
Physical Chemistry Chemical Physics, 18, 7535-7536, (2016) (Journal Pub)

Y. -L. Lee, S. Xu, D. Morgan
Correction: Ab initio and empirical defect modeling of LaMnO3±? for solid oxide fuel cell cathodes
Physical Chemistry Chemical Physics, 18, 8242, (2016) (Journal Pub)

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)

R. Jacobs, B. Zheng, B. Puchala, P. M. Voyles, A. 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, P. 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, 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, J. T. Busby
Microstructural evolution of type 304 and 316 stainless steels under neutron irradiation at LWR relevant conditions
Jom, 68, 2, 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, 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, 26, 30, 5471-5482, (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, 20, 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±? (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)