金刚石二阶、三阶和四阶部分和内部弹性常数的 Ab initio 计算。

IF 2.3 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Journal of Physics: Condensed Matter Pub Date : 2024-11-18 DOI:10.1088/1361-648X/ad8d2c
Zhukun Zhou, Tangyan Chen, Yangzhou Liu, Hao Wang, Mo Li
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引用次数: 0

摘要

通过ab initio计算,提出了一个统一的框架来研究内位移对单个金刚石晶体线性和非线性弹性的影响。计算得到的金刚石单晶体线性和非线性弹性常数、内部应变张量和内部位移与现有的实验数据和其他理论计算结果一致。完整的二阶、三阶和四阶弹性常数和内部应变张量不仅能让我们更好地了解非线性和各向异性弹性行为,还能向我们展示金刚石的基本内部力学响应。这项研究为计算非原始晶格中的非线性内部和外部弹性响应提供了一条途径。
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Ab initiocalculations of second-, third-, and fourth-order partial and inner elastic constants of diamond.

By means ofab initiocalculations, a unified framework is presented to investigate the effect of internal displacement on the linear and nonlinear elasticity of single diamond crystals. The calculated linear and nonlinear elastic constants, internal strain tensor and internal displacement in single diamond crystals are compatible with the available experimental data and other theoretical calculations. The complete set of second-, third- and fourth-order elastic constants and internal strain tensor not only offer a better insight into the nonlinear and anisotropic elasticity behaviors, but also shows us the basic internal mechanical response of diamond. This study provides a route to calculate the nonlinear internal and external elasticity response in a nonprimitive lattice.

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来源期刊
Journal of Physics: Condensed Matter
Journal of Physics: Condensed Matter 物理-物理:凝聚态物理
CiteScore
5.30
自引率
7.40%
发文量
1288
审稿时长
2.1 months
期刊介绍: Journal of Physics: Condensed Matter covers the whole of condensed matter physics including soft condensed matter and nanostructures. Papers may report experimental, theoretical and simulation studies. Note that papers must contain fundamental condensed matter science: papers reporting methods of materials preparation or properties of materials without novel condensed matter content will not be accepted.
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