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微觀相場法反演L12結(jié)構(gòu)的原子間相互作用勢
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國家自然科學(xué)基金(50941020, 10902086); 中國博士后科學(xué)基金(2007040218); 陜西省自然科學(xué)基金(SJ08-ZT05)


Inversion of the First Nearest Neighbor Interchange Interaction Potential in L12 Structure by Microscopic Phase-Field Simulation
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    摘要:

    基于微觀相場理論，根據(jù)Khachaturyan的占位幾率和能量關(guān)系方程，推導(dǎo)出L12結(jié)構(gòu)的第一近鄰原子間相互作用勢與長程序參數(shù)關(guān)系的反演方程，根據(jù)該方程，只需輸入根據(jù)相圖中L12結(jié)構(gòu)相變點(diǎn)的溫度和原子濃度，就可以計(jì)算出不同溫度和原子濃度下的L12結(jié)構(gòu)的第1近鄰原子間相互作用勢，計(jì)算結(jié)果與第1性原理及其他方法計(jì)算的值接近；同時在計(jì)算過程中發(fā)現(xiàn)了L12結(jié)構(gòu)的第1近鄰原子間相互作用勢在析出L12相的相圖范圍內(nèi)隨溫度和原子濃度變化

    Abstract:

    Based on the microscopic phase-field theory, the inversion formula of the connection between the first nearest neighbor interchange potential W1 and the long range order parameter η, i.e. was concluded according to the formula for the connection between occupation probability and free energy by Khachaturyan. According to the formula, W1 of L12 structure can be simply calculated under different conditions of atomic concentration and temperature only by substituting the temperature and atomic concentration of L1 structure transformation point. The calculated result is close to the numerical value by first-principle and other methods. At the same time, it is found that W1 of L12 structure was affected by atomic concentration and temperature in the phase diagram range of precipitated L12.

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徐 聰,陳 錚,盧艷麗,鐘漢文,張 靜,苗海川.微觀相場法反演L12結(jié)構(gòu)的原子間相互作用勢[J].稀有金屬材料與工程,2010,39(6):1027~1030.[Xu Cong, Chen Zheng, Lu Yanli, Zhong Hanwen, Zhang Jing, Miao Haichuan. Inversion of the First Nearest Neighbor Interchange Interaction Potential in L12 Structure by Microscopic Phase-Field Simulation[J]. Rare Metal Materials and Engineering,2010,39(6):1027~1030.]
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  • 收稿日期:2009-06-06
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