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采用第一性原理方法研究Laves相Ta Cr_2的弹性性质和相稳定性,计算了C15和C14型Laves相Ta Cr_2的弹性性质。结果表明,C15和C14都满足力学性能稳定性的限制条件,且C15比C14更易进行弹性变形;计算了C15和C14型Laves相Ta Cr_2的生成焓与结合能。由计算结果分析可知,C15比C14更易生成,C15比C14稳定;最后计算了C15和C14的电子结构,C15和C14的态密度图均表现出低能成键态和高能反键态区域,但C15的费米能远低于C14,这进一步说明了C15比C14稳定。
The first-principle method was used to study the elastic properties and phase stability of Laves phase Ta Cr_2. The elastic properties of Laves phase Ta Cr 2 C15 and C14 were calculated. The results show that both C15 and C14 satisfy the mechanical stability constraints, and C15 is more easily deformed than C14. The formation enthalpies and binding energies of C14 and C14 Laves phases are calculated. From the calculation results, it is found that C15 is more easily generated than C14 and C15 is more stable than C14. Finally, the electronic structures of C15 and C14 are calculated. The density of states of C15 and C14 show both low-energy and high-energy antibonding domains. However, C15 The Fermi energy is well below C14, further illustrating that C15 is more stable than C14.