| 5种金属高压熔化曲线的理论计算 |
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| 引用本文： | 辛杰,向士凯,蔡灵仓. 5种金属高压熔化曲线的理论计算[J]. 物理学报, 2012, 61(1): 16401-016401. DOI: 10.7498/aps.61.016401 |
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| 作者姓名： | 辛杰 向士凯 蔡灵仓 |
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| 作者单位： | 中国工程物理研究院流体物理研究所冲击波物理与爆轰物理实验室, 绵阳 621900 |
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| 基金项目： | 国家自然科学基金青年科学基金 (批准号：10904133)、国防基础科研计划(批准号: A1520070078)和中国工程物理研究院科学技术发展基金(批准号: 2010A0101001)资助的课题. |
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| 摘 要： | 利用从头算法确定了基于对势的平均场模型中的未知势参数, 从而确定了势函数, 然后利用得到的势函数构建平均场, 进一步计算了5种金属材料 Al, Cu, Ni, Na, K在熔点处原子振动的自由体积. 计算的结果表明, 熔化曲线上原子振动的自由体积与原子晶胞体积之比是常数这一假设并不普遍适用; 对该假设修正后可以比较准确地计算材料的熔化曲线.关键词：高压熔化自由体积理论
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| 关 键 词： | 高压熔化 自由体积理论 |
| 收稿时间： | 2011-02-19 |
Theoretical calculations of high-pressure melting curves of five metals |
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| Xin Jie,Xiang Shi-Kai and Cai Ling-Cang. Theoretical calculations of high-pressure melting curves of five metals[J]. Acta Physica Sinica, 2012, 61(1): 16401-016401. DOI: 10.7498/aps.61.016401 |
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| Authors: | Xin Jie Xiang Shi-Kai Cai Ling-Cang |
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| Affiliation: | National Key Laboratory for Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China;National Key Laboratory for Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China;National Key Laboratory for Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China |
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| Abstract: | Ab-initio calculation method is employed to determine the potential functions and the unknown parameters in pair-potential-based mean filed model for metals. Using the mean fields constructed from the potential functions, the vibration free volumes of atoms of metals Al, Cu, Ni, Na, and K at melting points are evaluated. The results indicate that the widely used hypothesis that the ratio of vibration free volume to the primitive cell volume of atoms in melting curve is a constant, is not correct. We provide a ratio model which can be usd to obtain much more accurate results of melting curve. |
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| Keywords: | high-pressure melting free volume theory |
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