Ali M A, Naqib S H
Department of Physics, Chittagong University of Engineering and Technology (CUET) Chattogram 4349 Bangladesh
Department of Physics, University of Rajshahi Rajshahi-6205 Bangladesh
RSC Adv. 2020 Aug 26;10(52):31535-31546. doi: 10.1039/d0ra06435a. eCollection 2020 Aug 21.
The structural, electronic, mechanical and thermodynamic properties of (Ti Mo )AlC (0 ≤ ≤ 0.20) were explored using density functional theory. The obtained lattice constants agree well with the experimental values. The electronic band structure confirms the metallic nature. Strengthening of covalent bonds due to Mo substitution is confirmed from the study of band structure, electronic density of states and charge density mapping. The elastic constants satisfy the mechanical stability criteria. Strengthening of covalent bonds leads to enhanced mechanical properties. (Ti Mo )AlC compounds are found to exhibit brittle behavior. The anisotropic nature of (Ti Mo )AlC is revealed from the direction dependent Young's modulus, compressibility, shear modulus and Poisson's ratio as well as the shear anisotropic constants and the universal anisotropic factor. The Debye temperature, minimum thermal conductivity, Grüneisen parameter and melting temperature of (Ti Mo )AlC have been calculated for different Mo contents. Our calculated values are compared with reported values, where available.
利用密度泛函理论研究了(TiMo)AlC(0≤≤0.20)的结构、电子、力学和热力学性质。所得晶格常数与实验值吻合良好。电子能带结构证实了其金属性质。通过对能带结构、电子态密度和电荷密度映射的研究，证实了由于Mo替代导致的共价键增强。弹性常数满足力学稳定性标准。共价键的增强导致力学性能提高。发现(TiMo)AlC化合物表现出脆性。(TiMo)AlC的各向异性性质通过与方向相关的杨氏模量、压缩性、剪切模量和泊松比以及剪切各向异性常数和通用各向异性因子得以揭示。针对不同的Mo含量计算了(TiMo)AlC的德拜温度、最小热导率、格林艾森参数和熔点温度。我们计算的值与已报道的值（如有）进行了比较。
