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用局域密度总能方法研究了两种不同(DO22和L12)相结构Al3V化合物的内聚性质。计算所得DO22结构Al3V化合物的点阵常数(a=3.72?,c=8.20?)与实验结果一致,体弹性模量(1.3Mbar)与Al3Ti化合物的实验杨氏模最可相比较。计算所得生成热(29±1kcal/mol)与实验值(26.0kcal/mol)相符。The cohesive properties of A13V in the two different structures (DO22 and Ll2) were in-vestigated by means of local density total energy approach. The calculated lattice constant (α= 3.72?, c = 8.20?) for A13V in DO22 structure is in agreement with experiment, the bulk modulus (1.3 Mbar) is consistent with the experimental Young modulus for Al3Ti, and the calculated formation energy (29±1 kcal/mol) agrees reasonably well with experimental value (26.0kcal/mol).







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