Ohmer Dominik, Opahle Ingo, Singh Harish K, Zhang Hongbin
Department of Materials Science, Technische Universität Darmstadt, Darmstadt, Germany.
J Phys Condens Matter. 2019 Oct 9;31(40):405902. doi: 10.1088/1361-648X/ab2bd1. Epub 2019 Jun 21.
Based on high throughput density functional theory calculations, we evaluated systematically the stability of 580 MAX compounds. The thermodynamic, mechanical, and dynamical stability and the magnetic structure are calculated. We found 20 compounds fulfilling all three stability criteria, confirming CrAlC, CrGeC, CrGaC, CrGaN, and Mn GaC, which have been synthesized. The stability trends with respect to the M- and A-elements are discussed by analyzing the formation energies, indicating that Cr and Mn containing MAX compounds are more stable than Fe, Co, or Ni containing compounds. Further insights on the stability are obtained by detailed analysis of the crystal orbital Hamilton population (COHP).
基于高通量密度泛函理论计算，我们系统地评估了580种MAX相化合物的稳定性。计算了其热力学、力学和动力学稳定性以及磁结构。我们发现有20种化合物满足所有三个稳定性标准，证实了已合成的CrAlC、CrGeC、CrGaC、CrGaN和MnGaC。通过分析形成能讨论了相对于M元素和A元素的稳定性趋势，表明含Cr和Mn的MAX相化合物比含Fe、Co或Ni的化合物更稳定。通过对晶体轨道哈密顿布居（COHP）的详细分析，获得了关于稳定性的进一步见解。
