采用第一性原理的离散变分原子簇方法计算了α-Ti+间隙原子体系的电子结构、总能及结合能.研究了结合能随单胞体积的变化规律,依据此规律研究了间隙原子对α-Ti体积模量和理论强度的影响.计算结果显示结合能随间隙原子B,C,N及O的固溶而降低,但随H原子的固溶而增加.C,N及O增加体积模量和理论强度,而H和B则降低体积模量和理论强度.
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