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貴金屬嵌入原子參數(shù)及貴金屬二元合金稀溶解熱的計(jì)算
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TG146.4

基金項(xiàng)目:

國(guó)家自然科學(xué)基金（50261001）、廣西“十百千人才工程”專(zhuān)項(xiàng)基金項(xiàng)目（2000209）資助


The Parameters of Noble Metal and Calculations of Dilute Solution Heat for Noble Metal Binary Alloys
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    摘要:

    采用修正的嵌入原子模型（modified embedded atom method，（MEAM）），給出了Cu，Ag，Au，Ni，Pd，Pt，Rh，Ir等元素的所有嵌入原子參數(shù)，用所給參數(shù)計(jì)算了上述元素的單空位形成能、雙空位結(jié)合能、結(jié)構(gòu)能量差及由它們構(gòu)成的二元合金的稀溶解熱。計(jì)算的稀溶解熱與實(shí)驗(yàn)結(jié)果及已有的理論計(jì)算結(jié)果進(jìn)行了比較，現(xiàn)在的計(jì)算值與已有的實(shí)驗(yàn)結(jié)果和Miedema理論計(jì)算結(jié)果符合得比較好。

    Abstract:

    The modified embedded atom method (MEAM) has been applied to parameters calculated for noble metals Cu, Ag Au, Ni, Pd, Pt, Rh, Ir. The parameters of those elements were obtained. The elastic constants, mono-vacancy formation energy, energy difference between face central cubic structure and body central cubic, binding energies of divacancy were calculated. The dilute solution heat of noble binary alloys were also calculated with the present MEAM model. The calculated results were compared with the available experimental data and the results of other theories, which the agreement is reasonable.

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韋文樓 陳紅梅 歐陽(yáng)義芳 鐘夏平.貴金屬嵌入原子參數(shù)及貴金屬二元合金稀溶解熱的計(jì)算[J].稀有金屬材料與工程,2005,34(11):1694~1697.[Wei Wenlou, Chen Hongme ; Ouyang Yifang, Zhong Xiaping. The Parameters of Noble Metal and Calculations of Dilute Solution Heat for Noble Metal Binary Alloys[J]. Rare Metal Materials and Engineering,2005,34(11):1694~1697.]
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  • 收稿日期:2003-10-08
  • 最后修改日期:2005-10-01
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