Ab initio study of phase stability, elastic anisotropy, and minimum thermal conductivity of MnB2 in different crystal structures

doi:10.1088/1674-1056/ad925c

Abstract The phase stability, elastic anisotropy, and minimum thermal conductivity of MnB$_{2}$ in different crystal structures have been investigated by first-principles calculations based on density functional theory. The results found that $P$6$_{3}/mmc$ (hP6-MnB$_{2})$, $P6/mmm$ (hP3-MnB$_{2})$, Pmmn (oP6-MnB$_{2})$, $R\bar{{3}}m$(hR3-MnB$_{2})$, Pnma (oP12-MnB$_{2})$, and Immm (oI18-MnB$_{2})$ all exhibit mechanical and dynamic stability under environmental conditions, and the sequence of phase stability was hP6 > hR3 > oP6 > oI18 > oP12 >hP3. In addition, Vickers hardness calculations indicated that hP6, hR3, oP6, and oI18 of MnB$_{2}$ have potential as hard materials, while hP3 and oP12 are not suitable as hard materials. Moreover, the elastic anisotropy of different MnB$_{2 }$ phases were also comprehensively investigated. It is found that the anisotropic order of bulk modulus is oP12 > hP3 > hP6 > hR3 > oI18 > oP6, while that of Young's modulus is oP12 > hR3 > hP6 > oP6 > hP3 > oI18. Furthermore, the minimum thermal conductivity of different MnB$_{2}$ phases was evaluated by means of Clarke's and Cahill's models. The results suggested that these MnB$_{2}$ diborides are all not suitable as thermal barrier coating materials.

Keywords: transition metal boride mechanical properties density functional theory

Received: 26 June 2024
Revised: 11 October 2024
Accepted manuscript online: 14 November 2024

PACS:	61.50.Ah	(Theory of crystal structure, crystal symmetry; calculations and modeling)
	61.41.+e	(Polymers, elastomers, and plastics)
	61.50.Ah	(Theory of crystal structure, crystal symmetry; calculations and modeling)

Fund: Project supported by the Natural Science Basic Research Program of Shaanxi Province, China (Grant No. 2024JCYBQN-0044), the National Natural Science Foundation of China (Grant No. 11904282), and the Doctoral Scientific Research Foundation of Xi’an University of Science and Technology (Grant No. 2018QDJ029).

Corresponding Authors: Yi-Xian Wang
E-mail: lsdwyx@163.com

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Xiao-Fan Wang(王小凡), Yi-Xian Wang(王乙先), Zhuo Wang(王卓), Yu-Xuan Zhang(张宇轩), and Jian-Bing Gu(顾建兵) Ab initio study of phase stability, elastic anisotropy, and minimum thermal conductivity of MnB₂ in different crystal structures 2024 Chin. Phys. B 33 126103

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Ab initio study of phase stability, elastic anisotropy, and minimum thermal conductivity of MnB₂ in different crystal structures

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