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基于纯金属元素Ni,Al和Re的基本物理性质,建立了一个Ni-Al-Re三元体系的分析型嵌入原子多体势.结合分子动力学计算了Ni3Al的平衡晶格常数、弹性模量、结合能、空位形成能以及反位置缺陷形成能,并分析了Ni3Al中点缺陷的存在形式.计算结果表明,当成分偏离理想化学配比时出现反位置缺陷.同时研究了Re在Ni3Al中的择优占位以及Re在Ni3Al和Ni中的集团化行为.计算结果表明,Re在Ni3Al中优先置换Al的位置,且发现当Re原子团的尺寸接近于11时,Re原子团的长大趋势变弱.计算结果与实验以及其他的理论计算结果相符合.
Based on the basic physical properties of Ni, Al and Re, the analytic embedded multi-body potential of Ni-Al-Re ternary system was calculated. The equilibrium lattice constants, elastic modulus , Energy of formation, vacancies formation and anti-position defect formation energy were analyzed and the existence of point defects in Ni3Al was analyzed. The calculated results show that the anti-position defect occurs when the composition deviates from the ideal chemical ratio. At the same time, The results show that Re preferentially displaces Al in Ni3Al, and found that when the size of Re atom group is close to 11, the growth tendency of Re atom becomes weaker. The calculated results are consistent with the experimental results and other theoretical calculations.