首页|Ab initio study of phase stability,elastic anisotropy,and minimum thermal conductivity of MnB2 in different crystal structures
Ab initio study of phase stability,elastic anisotropy,and minimum thermal conductivity of MnB2 in different crystal structures
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Ab initio study of phase stability,elastic anisotropy,and minimum thermal conductivity of MnB2 in different crystal structures
The phase stability,elastic anisotropy,and minimum thermal conductivity of MnB2 in different crystal structures have been investigated by first-principles calculations based on density functional theory.The results found that P63/mmc(hP6-MnB2),P6/mmm(hrP3-MnB2),Pmmn(oP6-MnB2),R(3)m(hR3-MnB2),Pnma(oP12-MnB2),and Immm(oI18-MnB2)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 MnB2 have potential as hard materials,while hP3 and oP 12 are not suitable as hard materials.Moreover,the elastic anisotropy of different MnB2 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 MnB2 phases was evaluated by means of Clarke's and Cahill's models.The results suggested that these MnB2 diborides are all not suitable as thermal barrier coating materials.
transition metal boridemechanical propertiesdensity functional theory
王小凡、王乙先、王卓、张宇轩、顾建兵
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College of Science,Xi'an University of Science and Technology,Xi'an 710054,China
School of Materials and Chemical Engineering,Zhongyuan University of Technology,Zhengzhou 450007,China
transition metal boride mechanical properties density functional theory
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