High-pressure phase transition of cesium chloride and cesium bromide

Physical Chemistry Chemical Physics - Tập 16 Số 33 - Trang 17924-17929
Shubo Wei1,2, Chunye Zhu1,2, Qian Li1,2, Yuanyuan Zhou1,2, Quan Li1,3,4,5,2, Yanming Ma6,7,8,2
1Changchun 130012, China
2State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China
3College of Materials Science and Engineering
4College of Materials Science and Engineering, Jilin University, Changchun 130012, China
5Jilin University
6Beijing 10084, China
7Beijing Computational Science Research Center
8Beijing Computational Science Research Center, Beijing 10084, China

Tóm tắt

Using the CALYPSO method for crystal structure prediction combined with first-principles calculations, we have investigated the high-pressure crystal structures and established the corresponding phase boundaries for the prototypical AB-type compounds of CsCl and CsBr.

Từ khóa


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Thông tin
Thông tin xuất bản

Physical Chemistry Chemical Physics

Tập 16 Số 33

17924-17929

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