Publications in 2013

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

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

S. Saha, A. Bengtson, D. Morgan
Effect of anomalous compressibility on Fe diffusion in ferropericlase throughout the spin crossover in the lower mantle
Earth and Planetary Science Letters, 362, 1-5, (2013) (Journal Pub)

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

B. Puchala, Y. L. Lee, D. Morgan
A-site diffusion in La1-xSrxMnO3: Ab initio and kinetic Monte Carlo calculations
Journal of the Electrochemical Society, 160, F877-F882, (2013) (Journal Pub)

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
Spatially resolved mapping of oxygen reduction/evolution reaction on solid-oxide fuel cell cathodes with sub-10 nm resolution
Acs Nano, 7, 3808-3814, (2013) (Journal Pub)

A. Bengtson, D. Morgan, U. Becker
Spin state of iron in Fe3O4 magnetite and h-Fe3O4
Physical Review B, 87, 155141, (2013) (Journal Pub)

W. T. Hong, M. Gadre, Y. L. Lee, M. D. Biegalski, H. M. Christen, D. Morgan, S. H. Yang
Tuning the spin state in LaCoO3 thin films for enhanced high-temperature oxygen electrocatalysis
The Journal of Physical Chemistry Letters, 4, 2493-2499, (2013) (Journal Pub)

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

W. Xie, W. Xiong, C. A. Marianetti, D. Morgan
Correlation and relativistic effects in U metal and U-Zr alloy: Validation of ab initio approaches
Physical Review B, 88, 235128, (2013) (Journal Pub, Reply to Comments)

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

M. -J. Zheng, N. Swaminathan, D. MorganI. Szlufarska
Energy barriers for point defect reactions in 3C-SiC
Physical Review B, 88, 054105, (2013) (Journal PubFinal Draft)

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

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

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

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

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

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

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

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