Two-band modeling of α-prime phase formation in Fe-Cr -: art. no. 214119
Two-band modeling of α-prime phase formation in Fe-Cr -: art. no. 214119
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DOI：
10.1103/physrevb.72.214119
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发表时间：
2005-12-01
影响因子：
3.7
通讯作者：
Malerba, L
中科院分区：
文献类型：
--
作者：
Olsson, P;Wallenius, J;Malerba, L
我们建立了一个适合铁磁合金性质的Fe-Cr双带模型。拟合多体泛函计算的合金的混合焓和铁中的混合间隙结合能，我们的潜力再现的形成能作为Cr浓度的函数的符号的变化。当应用在动力学蒙特卡罗模拟中时，该势正确地预测了初始随机Fe-Cr合金分解成作为Cr浓度的函数的α相。
We have developed a two-band model of Fe-Cr, fitted to properties of the ferromagnetic alloy. Fitting many-body functionals to the calculated mixing enthalpy of the alloy and the mixed interstitial binding energy in iron, our potential reproduces changes in sign of the formation energy as a function of Cr concentration. When applied in kinetic Monte Carlo simulations, the potential correctly predicts decomposition of initially random Fe-Cr alloys into the alpha-prime phase as function of Cr concentration.