12 citations · 21 across the 5 of their papers we have counts for
11 papers
Twin-Boundary Structural Phase Transitions in Elemental Titanium
Mohammad S. Hooshmand, Ruopeng Zhang, Yan Chong +5
Twinning in crystalline materials plays an important role in many transformation and deformation processes, where underlying mechanisms can be strongly influenced by the structural…
Dislocation content of grain boundary phase junctions and its relation to grain boundary excess properties
T. Frolov, D. L. Medlin, M. Asta
We analyze the dislocation content of grain boundary (GB) phase junctions, i.e., line defects separating two different GB phases coexisting on the same GB plane. While regular GB d…
Discovering Inorganic Electrides from an Automated Computational Screening
Qiang Zhu, Timofey Frolov, Kamal Choudhary
Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique properties which make these materials desirable for…
Computational Design of Flexible Electrides with Non-trivial Band Topology
Sheng-cai Zhu, Lei Wang, Jing-yu Qu +4
Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique electronic and magnetic properties. In this work, we…
Free energy of grain boundary phases: Atomistic calculations for 5(310)[001] grain boundary in Cu
Rodrigo Freitas, Robert E. Rudd, Mark Asta +1
Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic struct…
Structures and transitions in bcc tungsten grain boundaries and their role in the absorption of point defects
Timofey Frolov, Qiang Zhu, Tomas Oppelstrup +2
We use atomistic simulations to investigate grain boundary (GB) phase transitions in el- emental body-centered cubic (bcc) metal tungsten. Motivated by recent modeling study of gra…