60 citations · 81 across the 7 of their papers we have counts for
4 papers · 1 filter
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…