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fcc过渡族金属晶格动力学的改进分析型EAM模型计算 被引量：2

Lattice dynamics of fcc transition metals by modified analytic embedded-atom method
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摘要 应用本研究组发展的改进分析型EAM多体势 ,由准谐和近似计算方法具体计算了 8种fcc过渡族金属 (Ag ,Au ,Cu ,Ir ,Ni,Pd ,Pt,Rh)和Al的 [10 0 ],[110 ]和 [111]3个方向的声子谱和晶格摩尔热容 ,并将计算结果与实验结果进行了比较。结果表明 :声子谱在低频率处与实验结果符合得很好 ,在高频率处有偏差 ;计算的晶格摩尔热容与实验结果符合良好。所采用的EAM多体势能较好的反映fcc金属原子间的相互作用。 The phonon spectra and lattice molar heat capacity of fcc metals (Ag, Al, Au, Cu, Ir, Ni, Pd, Pt, Rh) were calculated by the analytic embedded atom method (AEAM). The results are in good agreement with the experimental data, which indicates that the present AEAM can reflect the interatomic interaction reasonably for these metals.
作者 黄杨程 舒小林 孔毅 王玲玲 胡望宇
机构地区 湖南大学材料科学与工程学院
出处 《中国有色金属学报》 EI CAS CSCD 北大核心 2002年第z1期36-40,共5页 The Chinese Journal of Nonferrous Metals
基金 教育部骨干教师基金资助项目 ( 2 0 0 0 -6 5 ) 湖南省自然科学基金资助项目 ( 0 0JJY2 0 0 8)
关键词 分析型EAM模型 fcc过渡金属 声子谱 晶格摩尔热容 AEMA fcc transition metals phonon spectra lattice molar heat capacity
分类号 TG113.22 [金属学及工艺—物理冶金]
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参考文献11

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同被引文献15

  • 1陈丽.FCC晶体弹性常数的分子动力学模拟及其适用性[J].机械工程学报,2005,41(9):46-50. 被引量：7
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  • 5HU Wang-yu, SHU Xiao-lin, ZHANG Bang-wei.Point-defect properties in body-centered cubic transition metals with analytic EAM interatomic potentials[J]. Computational Materials Science, 2002, 23 (1 -4) : 175 - 189.
  • 6HU Wang-yu, ZHANG Bang-wei, HUANG Bai-yun,et al. Analytic modified embedded atom potentials for HCP metals[J]. J Phys Conden Matter, 2001, 13(6) :1193- 1213.
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  • 10ZHANG Wen-qing, XIE Qian, GE Xi-jin, et al. Interatomie potentials between distinct atoms from firstprinciples calculation and lattice-inversion method[J].J Appl Phys, 1997, 82(2):578-582.

引证文献2

中国有色金属学报
2002年 第z1期

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