61 citations · 90 across the 5 of their papers we have counts for
6 papers
The self-organized vacancy order in PrGe
Jayashani S. T. Wickramasinghe, Melissa G. Anderson, Kelci Graville +11
In this work, we report the discovery of a new crystal structure on the Ge-rich side of the Pr-Ge binary phase diagram. Using a high-temperature flux technique, we grew single crys…
Comparative analysis of structural, elastic, electronic, phonon, thermal and optical properties of two phases from first principles calculations
Qi Zhang, Amitava Choudhury, Aleksandr Chernatynskiy
The demand for new alkali metal chalcogenide materials is continuously increasing due to their potential applications across various technological fields. Recently, a new compound,…
A symmetry-oriented crystal structure prediction method for crystals with rigid bodies
Qi Zhang, Amitava Choudhury, Aleksandr Chernatynskiy
We have developed an efficient crystal structure prediction (CSP) method for desired chemical compositions, specifically suited for compounds featuring recurring molecules or rigid…
The influence of alloying on the stacking fault energy of gold from density functional theory calculations
Anuj Goyal, Yanzhong Li, Aleksandr Chernatynskiy +4
The generalized stacking fault (SFE) energy curves of pure gold (Au) and its binary alloys with transition metals are determined from density functional theory (DFT). Alloy element…
The conundrum of relaxation volumes in first-principles calculations of charge defects
Anuj Goyal, Kiran Mathew, Richard G. Hennig +6
The defect relaxation volumes obtained from density-functional theory (DFT) calculations of charged vacancies and interstitials are much larger than their neutral counterparts, see…
Phonon Density of States and Anharmonicity of UO2
Judy W. L. Pang, Aleksandr Chernatynskiy, Bennett C. Larson +4
Phonon density of states (PDOS) measurements have been performed on polycrystalline UO2 at 295 and 1200 K using time-of-flight inelastic neutron scattering to investigate the impac…