二元合金相图进展及基于第一性原理新方法  

Progress of Binary Alloy Phase Diagram and a New Method Based on First-principles

作　　者：李燕峰[1,2] 徐慧[1] 刘小良[1] 金展鹏[2] 

机构地区：[1]中南大学物理科学与技术学院,长沙410083 [2]中南大学相图计算和材料设计研究所,长沙410083

出　　处：《材料导报》2010年第3期133-137,共5页Materials Reports

基　　金：湖南省自然科学基金(07JJ3102);长沙市科技计划(K0902132-11)

摘　　要：材料设计已成为各国争相发展的技术之一,作为材料制备的索骥图,相图及其热力学参数的计算方法受到了越来越多的重视。概述了相图及热力学研究的进展,对比分析了经典的热力学计算方法和前沿研究,并着重分析了目前流行的第一性原理计算和CALPHAD方法相结合的计算进展,提出并验证了基于第一性原理的带温度参数的热力学数据计算方法,展望了此类方法对预测材料物性和冶金设计优化的前景。Material design has become one of the development of technology, as the map of material design, phase diagrams and thermodynamic parameters of the calculation method has been paid more and more attention to. The thermodynamic phase diagram and the progress of the study, comparative of the classical thermodynamic method and the present research are overviewed, the calculation method of the first principles calculation and the CALPHAD method are analyzed, then a new method based on the first principles of the thermodynamic approach with temperature parameters is proposed and verified and such methods is look forward to predict the material and metallurgical properties and the prospects for design optimization.

关 键 词：相图计算 第一性原理 密度泛函 

分 类 号：TB383[一般工业技术—材料科学与工程] TG146.3[金属学及工艺—金属材料]