采用缀加平面波加局域轨道方法和广义梯度近似对立方C15结构的ZrCr2 Laves相金属间化合物的弹性性质,包括弹性常数和弹性模量,以及层错能进行理论计算.结果表明:计算得到的ZrCr2Laves相的弹性性质与实验结果相近,其泊松比和弹性各向异性系数大小说明ZrCr2中原子键合的方向性并不强烈;ZrCr2 Laves相的内禀和外禀层错能分别为112 mJ/m2和98 mJ/m2.并计算了层错与位错的弹性交互作用.对ZrCr2 Laves相的力学特性和变形机制进行了讨论.
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