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首页> 外文期刊>Physica, B. Condensed Matter >First principles calculation of L2(1)+A2 coherent equilibria in the Fe-Al-Ti system
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First principles calculation of L2(1)+A2 coherent equilibria in the Fe-Al-Ti system

机译：Fe-Al-Ti体系中L2（1）+ A2相干平衡的第一性原理计算

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摘要

By combining first-principles density functional total energy calculations and statistical mechanics the ground state and the phase equilibria at finite temperatures of the ternary system Fe-AI-Ti have been investigated. Total energy calculations have been performed by means of the Wien 2k code to establish the ground state energetic. A cluster expansion method was therewith used to describe solid solutions. At several chosen finite temperatures the cluster variation method in the irregular tetrahedron approximation was employed in order to calculate the iron rich ternary bcc equilibria. It is confirmed that there are two kinds of phase separations of the bcc phase, A2+L2(1) and B2+L2(1).
机译：通过结合第一性原理密度泛函总能量计算和统计力学，研究了三元体系Fe-Al-Ti有限温度下的基态和相平衡。已经通过维恩2k代码执行了总能量计算，以建立高能基态。簇扩展方法用于描述固溶体。在几个选定的有限温度下，采用不规则四面体近似的簇变化方法来计算富铁三元bcc平衡。确认了bcc相有两种相分离：A2 + L2（1）和B2 + L2（1）。

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