2 papers
cond-mat.mtrl-sci2026
Density-functional theory calculation of hydrogen solubility in cubic silicon carbide at finite temperatures
Jonathan S. Evarts, Anne Chaka, Towfiq Ahmed
An ab initio framework using density-functional theory has been developed to predict hydrogen solubility in both pristine and defective \b{eta}-SiC. This study is motivated by the…
cond-mat.mtrl-sci2007
Crystal asymmetry induces single-atom chain formation in gold nanowires
F. Tavazza, A. Hasmy, L. E. Levine +4
We performed density functional theory and tight-binding molecular dynamics calculations to investigate the formation of suspended linear atom chains when stretching gold nanowires…