EFFECTIVE PAIR INTERACTION POTENTIAL OF INTERSTITIAL ATOMS IN METAL

doi:10.3724/SP.J.1037.2013.00255

Acta Metall Sin

2014, Vol. 50

Issue (1): 103-109 DOI: 10.3724/SP.J.1037.2013.00255

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EFFECTIVE PAIR INTERACTION POTENTIAL OF INTERSTITIAL ATOMS IN METAL

ZHANG Zhipeng, LEI Mingkai

Surface Engineering Laboratory, School of Materials Science and Engineering, Dalian University of Technology, Dalian 116024

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ZHANG Zhipeng, LEI Mingkai. EFFECTIVE PAIR INTERACTION POTENTIAL OF INTERSTITIAL ATOMS IN METAL. Acta Metall Sin, 2014, 50(1): 103-109.

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Abstract

利用Hillert亚点阵理论和点阵静力学分析方法, 建立了简谐近似下包含弹性效应即应变诱发相互作用的间隙合金总能量模型, 获得了间隙原子间有效相互作用势. 分别将描述基体亚点阵和间隙亚点阵的能量及其相互作用的点阵静力学方程, 在标准态附近作简谐近似, 给出了包括化学相互作用势、Kanzaki力和动力学矩阵等系数的间隙合金总能量公式, 再依据点阵静力学方程的平衡条件, 确定了包含应变诱发相互作用的间隙原子间有效相互作用势. 合金间隙原子间的有效相互作用势取决于化学相互作用势以及Kanzaki力与动力学矩阵耦合的应变诱发相互作用势, 与原子种类、点阵参数及合金浓度相关. 利用间隙合金的总能量模型计算了δ-Pu中He原子的有效相互作用势, 结果表明, 随着He原子浓度增加, 间隙亚点阵常数增大, 化学相互作用势和应变诱发相互作用势均减小, 造成有效相互作用势降低. 有效相互作用主要受应变诱发相互作用的影响.

Key words: effective pair interaction potential total energy of alloy interstitial atom lattice static formalism Pu He

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