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金属学报  1997 

金属缺陷能量学基础及掺杂晶界电子结构

, PP. 54-68

Keywords: 原子间相互作用,掺杂晶界,电子结构

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Abstract:

本文综述了我们发展建立的第一原理原子间相工作用势及原子间相互作用能的理论计算方法同时报告了在金属缺陷、掺杂晶界电子结构及晶体基本性质的研究中,能量函数作为理论基础的里要应用另一方面、基于第一原理及Green函数方法研究了具有重要应用潜势的金属间化合物的电子结构及掺杂效应,揭示了杂质-晶界复合的量子效应及其与合金特性及位错反应的相关机制;指出B,N等元素具有强化晶界作用,P,S为脆化元素,MI影响Ti—Al合金形变机制

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