用广义梯度近似密度泛函和全势能线性缀加平面波方法研究了晶体Co2Ti1-xMxAl(x=0,1/4;M=C,Si)的电子结构.为了更好的了解杂质元素对晶体AlCo2Ti结构的影响,对杂质元素M(M=C,Si)替代晶体AlCo2Ti中的Ti(1/2,1/2,1/2)位进行了对比研究.同时,对杂质元素M(M=C,Si)对晶体AlCo2的晶格常数、体弹模量和原子之间的化学键产生的作用进行了探讨.%The electronic structures of the ternary (Hume-Rothery) L21-phase compound Co2Ti1-xMxAl(X=0, 1/4; M=C, Si) are calculated by first-principles using full potential linearized augmented plane wave (FLAPW) method with the generalized gradient approximation (GGA). For comparison the doping Si and C substituting Ti (1/2,1/2,1/2) in AlCo2Ti alloy are studied in order to give an insight in the understanding of hardening with the presence of small radius atoms. The effects of these defects on lattice parameters, bulk modulus and chemical bindings are studied.
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