A new many-body potential with the second-moment approximation of tight-binding scheme for Hafnium

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在这个工作,我们为 alpha 铪开发一个新许多身体潜力(-Hf) 基于第二时刻近似紧密绑定(TB-SMA ) 由介绍另外的海维赛德步功能进潜在的模型和密度功能的一个新分析计划的理论。新潜力的所有参数被包括连贯的精力,格子常数,有弹性的常数,空缺形成精力,结构稳定性和状态的方程适合到地面状态性质系统地评估了。由使用现在的模型,融化的点,融化热,热扩大系数,点缺点,和 -Hf 的低索引的表面精力通过分子的动力学模拟被计算。从其它与实验观察作比较,这些性质能被现在的模型,相当复制,这被显示出比由以前的建议模型
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