Structural, elastic, and high-pressure properties of cubic TiC, TiN, and TiO

被引:276
作者
Ahuja, R [1 ]
Eriksson, O [1 ]
Wills, JM [1 ]
Johansson, B [1 ]
机构
[1] LOS ALAMOS NATL LAB,DIV THEORET,LOS ALAMOS,NM 87545
来源
PHYSICAL REVIEW B | 1996年 / 53卷 / 06期
关键词
D O I
10.1103/PhysRevB.53.3072
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We have studied the structural and elastic properties of TiC, TiN, and TiO by means of accurate first principles total-energy calculations using the full potential linear muffin-tin orbital method. The calculations are based on the density functional theory and we have used the local-density Hedin-Lundqvist parametrization as well as the generalized gradient approximation proposed by Perdew and Wang for the exchange and correlation potential. The calculated values for the equilibrium volume, bulk modulus, and elastic constants are generally in very good agreement with experiments. At elevated pressures all these compounds are predicted to undergo a structural phase transition from the relatively open NaCl structure into the more dense CsCl atomic arrangement. The predicted transition pressure for TiO can be reached in modern high-pressure laboratories.
引用
收藏
页码:3072 / 3079
页数:8
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