中国物理B ›› 2019, Vol. 28 ›› Issue (10): 106104-106104.doi: 10.1088/1674-1056/ab4179
• TOPICAL REVIEW—CALYPSO structure prediction methodology and its applications to materials discovery • 上一篇 下一篇
Shuangshuang Zhang(张爽爽), Julong He(何巨龙), Zhisheng Zhao(赵智胜), Dongli Yu(于栋利), Yongjun Tian(田永君)
收稿日期:
2019-06-30
修回日期:
2019-09-03
出版日期:
2019-10-05
发布日期:
2019-10-05
通讯作者:
Zhisheng Zhao
E-mail:zzhao@ysu.edu.cn
基金资助:
Shuangshuang Zhang(张爽爽), Julong He(何巨龙), Zhisheng Zhao(赵智胜), Dongli Yu(于栋利), Yongjun Tian(田永君)
Received:
2019-06-30
Revised:
2019-09-03
Online:
2019-10-05
Published:
2019-10-05
Contact:
Zhisheng Zhao
E-mail:zzhao@ysu.edu.cn
Supported by:
摘要: The study of superhard materials plays a critical role in modern industrial applications due to their widespread applications as cutting tools, abrasives, exploitation drills, and coatings. The search for new superhard materials with superior performance remains a hot topic and is mainly considered as two classes of materials:(i) the light-element compounds in the B-C-N-O(-Si) system with strong and short covalent bonds, and (ii) the transition-element light-element compounds with strong covalent bonds frameworks and high valence electron density. In this paper, we review the recent achievements in the prediction of superhard materials mostly using the advanced CALYPSO methodology. A number of novel, superhard crystals of light-element compounds and transition-metal borides, carbides, and nitrides have been theoretically identified and some of them account well for the experimentally mysterious phases. To design superhard materials via CALYPSO methodology is independent of any known structural and experimental data, resulting in many remarkable structures accelerating the development of new superhard materials.
中图分类号: (Theory of crystal structure, crystal symmetry; calculations and modeling)
张爽爽, 何巨龙, 赵智胜, 于栋利, 田永君. Discovery of superhard materials via CALYPSO methodology[J]. 中国物理B, 2019, 28(10): 106104-106104.
Shuangshuang Zhang(张爽爽), Julong He(何巨龙), Zhisheng Zhao(赵智胜), Dongli Yu(于栋利), Yongjun Tian(田永君). Discovery of superhard materials via CALYPSO methodology[J]. Chin. Phys. B, 2019, 28(10): 106104-106104.
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