用离散变分Xα原子簇法计算了L12和B2结构金属间化合物的电子结构并分析其成键特征,定义了两个微观参数用以描述成键方向性的强弱.研究表明,金属间化合物的塑性与成键方向性的强弱密切相关,随着成键方向性的减弱而增大;同时,成键特征也决定了材料与环境物质发生化学反应的可能性,由此提出环境脆性的微观机制.
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