合金电子理论及其在钛合金研究中的应用

The alloy electron theories and their applications in titanium alloy

合金因具有密度小、比强度高、耐高温、耐腐蚀等优良的综合性能在航空航天领域得到越来越广泛的应用,相应地钛合金的理论研究也越来越必要。因此,综述合金电子理论发展现状,指出密度泛函理论和固体与分子经验电子理论的理论基础、计算方法及计算结果的区别与联系,列举出两种理论在钛合金研究中的应用情况。通过对比,给出上述两种理论在钛合金应用中各自的优缺点,展望合金电子理论在钛合金未来研究中的应用前景。

Because titanium alloy has been extensively applied in aerospace field,resulted from its excellent combination properties such as small density,high special strength,great resistance to elevated temperatures,and good corrosion resistance,and the theoretical researches on titanium alloy has also become increasingly important.Therefore,the state-of-the-art of alloy electron theory is summarized in this paper,the connection and discrimination of the theory basis,calculation methods and calculation results are pointed out for two kinds of electron theories of density functional theory and empirical electron theory of solids and molecules,and the applications of above electron theories in titanium alloys are specialized.By comparisons,we pointed out the merits and demerits of above two electron theories,and analyzed application prospect of alloy electron theories in titanium alloys,hoping to offer helps for new investigators engaging researches on titanium alloys.