期刊
PHYSICAL REVIEW LETTERS
卷 86, 期 15, 页码 3348-3351出版社
AMERICAN PHYSICAL SOC
DOI: 10.1103/PhysRevLett.86.3348
关键词
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The effects of vacancies on mechanical properties of the transition metal carbides and nitrides are studied using the ab initio pseudopotential approach. Calculated shear elastic stiffness and electronic structures show that the vacancy produces entirely different effects on the mechanical strength of groups IVb nitrides and Vb carbides. It is found that the occupation of shear-unstable metallic dd bonding states changes essentially in an opposite way for the carbides and nitrides in the presence of vacancies, resulting in different responses to sheer stress. Our study provides an atomistic understanding of the anomaly in hardness for these substoichiometric materials.
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