First-principles investigation of Sc-III/IV under High Pressure

25 Oct 2018 Zhu Shengcai Yan Xiao-Zhi Fredericks Scott Li Yan-Ling Zhu Qiang

Using ab initio evolutionary structure prediction method in conjunction with density functional theory, we performed a systematic investigation on the structural transition of elemental scandium under pressure up to 250 GPa. Our prediction successfully reproduced several allotropes which have been reported in the previous literature, including the Sc-I, Sc-II and Sc-V... (read more)

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  • MATERIALS SCIENCE