2 papers
cond-mat.mtrl-sci2015
Effect of carbon vacancies on structural and mechanical properties of stable zirconium carbides: A first principles study
Congwei Xie, Artem R. Oganov, Duan Li +4
By using evolutionary algorithm USPEX, we have predicted a number of stable zirconium carbides. In addition to the well-known rocksalt-type stoichiometric ZrC (Fm-3m), present pred…
cond-mat.mtrl-sci2015
Emergence of novel hydrogen chlorides under high pressure
Qingfeng Zeng, Shuyin Yu, Duan Li +2
HCl, a 'textbook' example of a polar covalent molecule, is a well-known compound of hydrogen and chlorine. Inspired by the discovery of unexpected stable stoichiometries of sodium…