Discovery of superhard materials via CALYPSO methodology

doi:10.1088/1674-1056/ab4179

中国物理B ›› 2019, Vol. 28 ›› Issue (10): 106104-106104.doi: 10.1088/1674-1056/ab4179

所属专题： TOPICAL REVIEW — CALYPSO structure prediction methodology and its applications to materials discovery

• TOPICAL REVIEW—CALYPSO structure prediction methodology and its applications to materials discovery • 上一篇下一篇

Discovery of superhard materials via CALYPSO methodology

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)

Center for High Pressure Science(CHiPS), State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China

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:
Project supported by the National Key Research and Development Program of China (Grant No. 2018YFA0703400), the National Natural Science Foundation of China (Grant Nos. 51722209, 51572235, and 51672238), the 100 Talents Plan of Hebei Province of China (Grant No. E2016100013), the NSF for Distinguished Young Scholars of Hebei Province of China (Grant No. E2018203349), and the Key Research and Development Program of Hebei Province of China (Grant No. 17211110D).

Discovery of superhard materials via CALYPSO methodology

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)

Center for High Pressure Science(CHiPS), State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China

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:
Project supported by the National Key Research and Development Program of China (Grant No. 2018YFA0703400), the National Natural Science Foundation of China (Grant Nos. 51722209, 51572235, and 51672238), the 100 Talents Plan of Hebei Province of China (Grant No. E2016100013), the NSF for Distinguished Young Scholars of Hebei Province of China (Grant No. E2018203349), and the Key Research and Development Program of Hebei Province of China (Grant No. 17211110D).

摘要/Abstract

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.

关键词: CALYPSO, superhard materials, crystal structure, prediction

Abstract: 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.

Key words: CALYPSO, superhard materials, crystal structure, prediction

中图分类号: (Theory of crystal structure, crystal symmetry; calculations and modeling)

61.50.Ah

61.50.Ks (Crystallographic aspects of phase transformations; pressure effects) 31.15.A- (Ab initio calculations)

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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Discovery of superhard materials via CALYPSO methodology

Discovery of superhard materials via CALYPSO methodology

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