Constraints on phase stability, defect energies, and elastic constants of metals described by EAM-type potentials
Constraints on phase stability, defect energies, and elastic constants of metals described by EAM-type potentials
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DOI：
10.1088/0953-8984/28/39/395701
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发表时间：
2016-07
期刊：
影响因子：
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通讯作者：
S. Sukhomlinov;M. Müser
中科院分区：
文献类型：
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作者：
S. Sukhomlinov;M. Müser
我们证明了嵌入原子方法和相关势预测简单金属的许多无量纲性质主要取决于一个单一的系数μ，它通常位于0.3和0.45之间。在本工作中提出的其他关系中，我们发现Ec <$Zμ，Ev/Ec=μ和G/B <$μ保持在25%的准确度内，并且还发现熔化温度对μ的线性依赖性。使用的变量是内聚能Ec、配位数Z、空位能Ev和体积模量B，而G是普通和四元剪切模量的平均值。我们为这些发现提供了分析论据，几种金属都很好地遵守了这些发现。
We demonstrate that the embedded-atom method and related potentials predict many dimensionless properties of simple metals to depend predominantly on a single coefficient μ, which typically lies between 0.3 and 0.45. Among other relations presented in this work, we find that Ec∝Zμ, Ev/Ec=μ, and G/B∝μ hold within 25% accuracy and also find a linear dependence of the melting temperature on μ. The used variables are cohesive energy Ec, coordination number Z, vacancy energy Ev, and bulk modulus B, while G is the average of ordinary and tetragonal shear modulus. We provide analytical arguments for these findings, which are obeyed reasonably well by several metals.