First-Principles Studies on Properties of Boron-Related Impurities in c-BN

TIAN Fu-Bo; WANG Xiao-Li; MA Yan-Ming; CUI Tian; LIU Bing-Bing; ZOU Guang-Tian

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First-Principles Studies on Properties of Boron-Related Impurities in c-BN

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We investigate,by first-principles calculations,the pressure dependence of formation enthalpies and defective geometry and bulk modulus of boron-related impurities (VB,CB,NB,and OB ) with different charged states in cubic boron nitride (c-BN) using a supercell approach.It is found that the nitrogen atoms surrounding the defect relax inward in the case of CB,while the nitrogen atoms relax outward in the other cases.These boron-related impurities become much more stable and have larger concentration with increasing pressure.The impurity C+B1 is found to have the lowest formation enthalpy,make the material exhibit semiconductor characters and have the bulk modulus higher than ideal c-BN and than those in the cases of other impurities.Our results suggest that the hardness of c-BN may be strengthened when a carbon atom substitutes at a B site.

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《中国物理快报：英文版》 |2009年第3期|209-212|共4页
作者
TIAN Fu-Bo; WANG Xiao-Li; MA Yan-Ming; CUI Tian; LIU Bing-Bing; ZOU Guang-Tian;
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State Key Laboratory of Superhard Materials,Jilin University,Changchun 130012;

State Key Laboratory of Superhard Materials,Jilin University,Changchun 130012;

State Key Laboratory of Superhard Materials,Jilin University,Changchun 130012;

State Key Laboratory of Superhard Materials,Jilin University,Changchun 130012;

State Key Laboratory of Superhard Materials,Jilin University,Changchun 130012;

State Key Laboratory of Superhard Materials,Jilin University,Changchun 130012;

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正文语种 chi
中图分类物理学;
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First-Principles Studies on Properties of Boron-Related Impurities in c-BN

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