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基于微觀相場DO22原子間相互作用勢的計算模型
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國家自然科學基金(50941020,50875217,10902086);陜西省自然科學基金(SJ08-ZT05和SJ08-B14);西北工業(yè)大學研究生創(chuàng)業(yè)種子基金資助


Calculation Model of Effective Interchange Interaction Potential of DO22 Phase Based on Microscopic Phase-Field
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    摘要:

    基于微觀相場原理, 根據(jù)Khachaturyan占位幾率和能量關系方程,推導出DO22相第一近鄰原子間相互作用勢的計算模型,其輸入?yún)?shù)為相變點的溫度和原子濃度。針對Ni3V-DO22相的反演計算表明:隨溫度和濃度增大,第一近鄰原子間相互作用勢w1增大。將計算所得隨溫度和濃度變化著的原子間相互作用勢代入微觀相場方程中,表明該方法得到的原子演化結構的溫度和濃度相關性更加明顯。

    Abstract:

    Based on the microscopic phase-field theory, the calculation model of the first nearest neighbor effective interchange interaction potential (w1) for DO22 phase was deduced according to the formula for the relation of occupation probability and free energy by Khachaturyan. The temperature of phase transition and atomic concentration were required in this model. Then the first nearest neighbor effective interchange interaction potentials of Ni3V-DO22 phase were obtained. The inversion calculation of Ni3V-DO22 indicates that with the temperature or atomic concentration increasing, w1 increases. If the w1 changed with temperature and atomic concentration is put into microscopic phase-field equation, the dependence on temperature and atomic concentration is more obvious for the structure of the atomic temporal evolution.

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董衛(wèi)平,陳 錚,王永欣,徐 聰,盧艷麗.基于微觀相場DO22原子間相互作用勢的計算模型[J].稀有金屬材料與工程,2010,39(11):1970~1973.[Dong Weiping, Chen Zheng, Wang Yongxin, Xu Cong, Lu Yanli. Calculation Model of Effective Interchange Interaction Potential of DO22 Phase Based on Microscopic Phase-Field[J]. Rare Metal Materials and Engineering,2010,39(11):1970~1973.]
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  • 收稿日期:2009-11-25
  • 最后修改日期:2010-08-15
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