Elastic properties of mono- and polycrystalline hexagonal AlB2-like diborides of s, p and d metals from first-principles calculations
Elastic properties of mono- and polycrystalline hexagonal AlB2-like diborides of s, p and d metals from first-principles calculations
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DOI：
10.1088/0953-8984/20/41/415218
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发表时间：
2008-04
期刊：
影响因子：
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通讯作者：
I. Shein;A. Ivanovskii
中科院分区：
文献类型：
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作者：
I. Shein;A. Ivanovskii
我们使用全势线性化增广平面波（FP-LAPW）方法和广义梯度近似（GGA）对交换相关势进行了精确的从头算总能量计算，系统地研究了18种稳定的、亚稳的和假设的六方（类alb2）金属二硼化物MB2的弹性性质，其中M = Na、Be、Mg、Ca、Al、Sc、Y、Ti、Zr、Hf、V、Nb、Ta、Cr、Mo、W、Ag和Au。对于单晶MB2，得到了优化后的晶格参数、独立弹性常数Cij、体模量B和剪切模量G，并与已有的理论和实验数据进行了对比分析。本文首次在Voigt-Reuss-Hill近似的框架下，对多晶MB2陶瓷的弹性参数进行了数值估计，即体积和剪切模量、可压缩性（β）、杨氏模量(Y)、泊松比（ν）和lam<s:1>系数（μ, λ）。
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 systematically investigate elastic properties of 18 stable, metastable and hypothetical hexagonal (AlB2-like) metal diborides MB2, where M = Na, Be, Mg, Ca, Al, Sc, Y, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W, Ag and Au. For monocrystalline MB2, the optimized lattice parameters, independent elastic constants (Cij), bulk moduli (B) and shear moduli (G) are obtained and analyzed in comparison with the available theoretical and experimental data. For the first time, numerical estimates of a set of elastic parameters of the polycrystalline MB2 ceramics (in the framework of the Voigt–Reuss–Hill approximation), namely bulk and shear moduli, compressibility (β), Young’s modulus (Y), Poisson’s ratio (ν) and Lamé coefficients (μ, λ), are performed.