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首页> 外文期刊>Journal of Materials Science >Pressure effects on elastic and thermodynamic properties of ZrB2
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Pressure effects on elastic and thermodynamic properties of ZrB2

机译：压力对ZrB 2 弹性和热力学性质的影响

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摘要

A theoretical formalism to calculate the single crystal elastic constants for hexagonal crystals from first principle calculations is described. The calculated values compare favorably with recent experimental results. An expression to calculate the bulk modulus along crystallographic axes of single crystals, using elastic constants, has been derived. The calculated linear bulk moduli are found to be in good agreement with the experiments. The shear modulus, Young’s modulus, and Poisson’s ratio for ideal polycrystalline ZrB2 are also calculated and compared with corresponding experimental values. The shear anisotropic factors and anisotropy in the linear bulk modulus are obtained from the single crystal elastic constants. The Debye temperature is calculated from the average elastic wave velocity obtained from shear and bulk modulus as well as the integration of elastic wave velocities in different directions of the single crystal. The calculated elastic properties are found to be in good agreement with experimental values when the generalized gradient approximation is used for the exchange and correlation potential. It is found that the elastic constants and the Debye temperature of ZrB2 increase monotonically and the anisotropies weaken with pressure. The thermal properties including the equation of state, linear compressibility, ductility, and the heat capacity at various pressures and temperatures are estimated.
机译：描述了从第一原理计算中计算六角形晶体的单晶弹性常数的理论形式。计算值与最近的实验结果相比具有优势。导出了使用弹性常数来计算沿单晶的晶体学轴的体积模量的表达式。发现所计算的线性本体模量与实验良好吻合。还计算了理想多晶ZrB 2 的剪切模量，杨氏模量和泊松比，并与相应的实验值进行了比较。从单晶弹性常数获得线性各向异性模量的剪切各向异性因子和各向异性。德比温度是根据从剪切和体积模量获得的平均弹性波速度，以及在单晶不同方向上的弹性波速度积分求得的。当将广义梯度近似用于交换和相关势时，发现计算出的弹性特性与实验值非常吻合。结果表明，ZrB 2 的弹性常数和德拜温度单调增加，各向异性随压力而减弱。估算了热特性，包括状态方程，线性可压缩性，延展性以及在各种压力和温度下的热容。

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