The structure stabilities and the mono-vacancy properties of the body-centered cubic transition metals were studied by the molecular static or molecular dynamic method on the basis of the improved ones of the modified analytic embedded atom method potentials. First, the molecular static method was applied to calculate the cohesive energies for the several possible structures under the assumption of the constant volume and to study the structure energies as functions of the volume, the formation and migration energies of the mono-vacancies for the body-centered cubic transition metals, Cr, Fe, Mo, Nb, Ta, V and W. Second, we derived the formulae to calculate the forces acting on the atoms on the basis of the modified analytic embedded atom potential form for the body-centered cubic and the face-centered cubic metals. These formulae were applied to simulate the structure stabilities and the mono-vacancy relaxation properties for the body-centered cubic transition metals by the molecular dynamic method. The molecular static and the molecular dynamic simulation results are in good agreement with the experimental data and the precedent results. Thus, it can be seen that the improved potential models and the formulae are effective for the researches on the properties of the body-centered cubic transition metals.

中文翻译：

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BCC 过渡金属的结构稳定性和单空位性能通过 MAEAM 电位

在改进的解析嵌入原子法势的基础上，采用分子静态或分子动力学方法研究了体心立方过渡金属的结构稳定性和单空位性质。首先，应用分子静态方法计算了在恒定体积假设下几种可能结构的内聚能，并研究了作为体积的函数的结构能，单空位的形成和迁移能。心立方过渡金属、Cr、Fe、Mo、Nb、Ta、V 和 W。 其次，我们根据改进的体心立方体的解析嵌入原子势形式推导出了计算作用在原子上的力的公式。立方和面心立方金属。这些公式用于通过分子动力学方法模拟体心立方过渡金属的结构稳定性和单空位弛豫特性。分子静态和分子动力学模拟结果与实验数据和前人结果吻合较好。由此可见，改进后的电位模型和公式对于体心立方过渡金属性质的研究是有效的。