Calculations of planar defect energies in substitutional alloys using the special-quasirandom-structure approach
Maarten de Jong, Liang Qi, David L. Olmsted, Axel van de Walle, and Mark Asta
Phys. Rev. B 93, 094101 (2016) - Published 9 March, 2016
The process of deformation twinning, as schematically indicated in the figure, plays an important role in establishing the ductility of many engineering materials such as titanium and magnesium and some refractory alloys. By fine tuning alloy compositions, the tendency for twin formation can be controlled, which can lead to guidelines for design of advanced alloys for applications spanning biomedical, energy conversion, and high-temperature structural applications. This work presents a theoretical framework to computationally study the effect of alloying on planar defect energies and is expected to be a useful tool for computationally guided alloy design.
Identification of the specific Fe centers and associated defect structure responsible for enhanced dynamic holography in photorefractive
S. A. Basun and D. R. Evans
Phys. Rev. B 93, 094102 (2016) - Published 10 March, 2016
Stacking fault energetics of and investigated with ab initio calculations
A. Östlin, I. Di Marco, I. L. M. Locht, J. C. Lashley, and L. Vitos
Phys. Rev. B 93, 094103 (2016) - Published 14 March, 2016
Temperature and electric-field induced phase transitions, and full tensor properties of -poled domain-engineered tetragonal single crystals
Limei Zheng, Yujia Jing, Xiaoyan Lu, Ruixue Wang, Gang Liu, Weiming Lü, Rui Zhang, and Wenwu Cao
Phys. Rev. B 93, 094104 (2016) - Published 14 March, 2016
Layered structures of organic/inorganic hybrid halide perovskites
Tran Doan Huan, Vu Ngoc Tuoc, and Nguyen Viet Minh
Phys. Rev. B 93, 094105 (2016) - Published 14 March, 2016
Anisotropic thermal expansion of bismuth from first principles
B. Arnaud, S. Lebègue, and G. Raffy
Phys. Rev. B 93, 094106 (2016) - Published 16 March, 2016
calculation of the shock Hugoniot of bulk silicon
Oliver Strickson and Emilio Artacho
Phys. Rev. B 93, 094107 (2016) - Published 17 March, 2016
Stability of the structure of transition elements
Yuji Ikeda and Isao Tanaka
Phys. Rev. B 93, 094108 (2016) - Published 18 March, 2016
High-pressure phases of from first principles
Tran Doan Huan, Vu Ngoc Tuoc, Nam Ba Le, Nguyen Viet Minh, and Lilia M. Woods
Phys. Rev. B 93, 094109 (2016) - Published 22 March, 2016
Effect of doping and elastic properties in
P. Roy, E. Torun, and R. A. de Groot
Phys. Rev. B 93, 094110 (2016) - Published 25 March, 2016
Benchmarking the pseudopotential and fixed-node approximations in diffusion Monte Carlo calculations of molecules and solids
R. Nazarov, L. Shulenburger, M. Morales, and Randolph Q. Hood
Phys. Rev. B 93, 094111 (2016) - Published 28 March, 2016



