Elastic and electronic properties of hexagonal and cubic polymorphs of tungsten monocarbide WC and mononitride WN from first‐principles calculations
Elastic and electronic properties of hexagonal and cubic polymorphs of tungsten monocarbide WC and mononitride WN from first‐principles calculations
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DOI：
10.1002/pssb.200844077
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发表时间：
2008-08
期刊：
影响因子：
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通讯作者：
D. V. Suetin;I. Shein;A. Ivanovskii
中科院分区：
文献类型：
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作者：
D. V. Suetin;I. Shein;A. Ivanovskii
我们使用全势能线性缀加平面波（FP-LAPW）方法和交换关联势的广义梯度近似（GGA）进行了精确的从头算总能量计算，以研究六方和立方多晶型WC和WN的弹性，电子和内聚性质。通过与已有的理论和实验数据的比较，得到了优化的晶格参数、独立弹性常数（Cij）、体弹性模量（B）、剪切模量（G）以及能带结构、态密度、电子密度分布和结合能。此外，首次在Voigt-Reuss-Hill近似下对多晶WC和WN陶瓷的体弹性模量、剪切模量、压缩系数（β）、杨氏模量（Y）、泊松比（ν）和Lamé系数（μ，λ）进行了数值估算。（© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA，魏因海姆）
We have performed accurate ab‐initio total energy calculations using the full‐potential linearized augmented plane wave (FP‐LAPW) method with the generalized gradient approximation (GGA) for the exchange‐correlation potential to investigate the elastic, electronic and cohesive properties of hexagonal and cubic polymorphs of WC and WN. The optimized lattice parameters, independent elastic constants (Cij), bulk moduli (B), shear moduli (G), as well as band structure, density of states, electron density distribution and cohesive energies are obtained and analyzed in comparison with the available theoretical and experimental data. In addition, for the first time, the numerical estimates are made for some elastic parameters of the polycrystalline WC and WN ceramics (in the framework of the Voigt–Reuss–Hill approximation), namely bulk and shear moduli, compressibility (β), Young's moduli (Y), Poisson's ratio (ν) and Lamé's coefficients (μ, λ). (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)