论文标题
最近合成的（Ti1-Xmox）2ALC（0 <x <0.20）固体解决方案：通过Ab ITIOL模拟解密结构，电子，机械和热力学特性
Recently synthesized (Ti1-xMox)2AlC (0 < x < 0.20) solids solutions: Deciphering the structural, electronic, mechanical and thermodynamic properties via ab initio simulations
论文作者
论文摘要
（Ti1-Xmox）2ALC（0 <x <0.20）的结构，电子，机械和热力学特性通过密度函数理论探索。获得的晶格常数与实验值非常吻合。电子带结构证实了金属性质。通过对带结构，状态的电子密度和电荷密度映射的研究证实，由于MO取代而加强共价键。弹性常数满足机械稳定性标准。增强共价键会导致机械性能增强。 （Ti1-Xmox）发现2ALC化合物表现出脆性行为。 （Ti1-Xmox）2ALC的各向异性性质是从依赖于Young的模量，可压缩性，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的方向揭示的。已经计算了针对不同MO含量的DEBYE温度，最小导热率，Gruneisen参数和（TI1-XMOX）2ALC的熔融温度。将我们的计算值与报告的值进行比较。
The structural, electronic, mechanical and thermodynamic properties of (Ti1-xMox)2AlC (0 < x < 0.20) were explored via 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. (Ti1-xMox)2AlC compounds are found to exhibit brittle behavior. The anisotropic nature of (Ti1-xMox)2AlC 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, Gruneisen parameter and melting temperature of (Ti1-xMox)2AlC have been calculated for different Mo contents. Our calculated values are compared with reported values, where available.
