采用基于密度泛函理论的第一性原理法对Co-Sc体系中CoSc、Co2Sc和CoSc2化合物的热力学参数、电子结构和弹性性质进行计算,分析了3种化合物结构的稳定性和力学性能.结果表明:3种化合物CoSc、Co2Sc和CoSc2形成能分别是-0.54、-0.51和-0.36 eV,结合能分别为-6.08、-6.07和-5.56 eV.热力学能均是负值,3种化合物能稳定存在.CoSc、Co2 Sc和CoSc2费米能级分别为0.6、7.8和8.1 eV,CoSc在费米能级处的电子能量最小稳定性最好.态密度图分析3种化合物都是金属间化合物.CoSc的Co(p)、(d)轨道和Sc(p)、(d)轨道电子明显重叠,发生了强烈的杂化作用.CoSc、Co2Sc和CoSc2体积模量分别为2.7、172.1和59.3 GPa,Co2Sc有最强的抵抗体积变化特性.CoSc、Co2 Sc和CoSc2剪切模量分别为72.7、70.1和20.9GPa,CoSc的刚度相对较强.CoSc的B/G＜ 1.75为脆性材料,而Co2Sc、CoSc2的B/G分别为2.46、2.84为塑性材料.
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