| 引用本文: | 章雅平,唐荣奇,赵伊君.金属铝弹性常数从头计算的一种新方法.[J].国防科技大学学报,1992,14(4):82-85.[点击复制] |
| Zhang Yaping,Tang Rongqi,Zhao Yijun.A New Method of ab Initio Calculation of Elastic Constant of Metal Aluminium[J].Journal of National University of Defense Technology,1992,14(4):82-85[点击复制] |
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| 金属铝弹性常数从头计算的一种新方法 |
| 章雅平, 唐荣奇, 赵伊君 |
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(应用物理系)
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| 摘要: |
| 本文报导用原子簇模型计算金属铝的弹性常数。具有面心立方结构的 Al13原子簇在不同晶格常数下总能由多重散射Xa方法(MS-Xa)算出。采用 Morse 势函数对原子簇总能进行最小二乘法拟合，然后用拟合出的势参数算出金属铝的弹性常数，我们的计算结果与其他理论计算值及实验值符合甚好。 |
| 关键词: 原子簇，弹性常数 |
| DOI： |
| 投稿日期：1991-04-11 |
| 基金项目: |
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| A New Method of ab Initio Calculation of Elastic Constant of Metal Aluminium |
| Zhang Yaping, Tang Rongqi, Zhao Yijun |
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(Department of Applied Physics)
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| Abstract: |
| We report in this paper the first principle calculation of elastic constants of metal aluminium using a model of cluster Al13 with face-centered-cubic structure. Total energies of Al13 are first calculated at various lattice spacings using the Ms-Xa method，after that total energies are fitted using morse potential function，the porameters of which are finally used to calculate the elastic constants of aluminium.The results are: C11=8.83×l011 dyn/cm2 and C12=6.73×1011dyn/cm2，which are in good agreement with ather theories and experiment. |
| Keywords: cluster,elastic constants |
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