论文标题
DFT洞察新的基于HF的基于HF的Chalcogogogenide Max阶段HF2SEC
DFT insights into the new Hf-based chalcogenide MAX phase Hf2SeC
论文作者
论文摘要
已使用DFT方法研究了新型硫族源最大HF2SEC的物理特征。将获得的晶格常数和弹性常数（CIJ）与先前的结果进行了比较，以检查我们在计算过程中的设置参数的一致性，此外，还将弹性特性（例如弹性常数，模量，各向异性和硬度）与同类同类的最高阶段相比。根据先前所述的稳定标准，已经根据CIJ进行了机械稳定性的检查。与HF2SC相比，HF2SEC更高硬度的原因是使用状态密度（DOS）来解释的。使用PUGH比率，泊松比和库奇压力，HF2SEC的脆性特征已被揭示。研究了HF2SEC的电子性能（带结构和电荷密度映射），以披露标题为“硫族化剂”中的金属性质和粘结性。研究了电子电导率和机械性能的各向异性。探索了体积，Grüneisen参数，Debye温度，热膨胀系数（TEC）和恒定体积（CV）的比热的温度和压力依赖性。此外，研究了最小导热率（KMIN）和熔点（TM），以探索其对高温应用的适用性。
The physical characteristics of the novel chalcogenide MAX phase Hf2SeC have been investigated using the DFT method. The obtained lattice constant and elastic constants (Cij) are compared with previous results to check the consistency of our setting parameters during calculations Moreover, the elastic properties such as elastic constants, moduli, anisotropy, and hardness are also compared with preexisting MAX phases of its kind. The checking of mechanical stability has been done based on Cij in accordance with the previously stated stability criteria. The reason for the higher hardness of Hf2SeC compared to Hf2SC is explained using the density of states (DOS). The brittleness character of Hf2SeC has been revealed using the Pugh ratio, Poisson ratio, and Cauchy pressure. The electronic properties (band structure and charge density mapping) of Hf2SeC are studied to disclose the metallic nature as well as bonding nature within the titled chalcogenide. The anisotropy in both electronic conductivity and mechanical properties is investigated. The temperature and pressure dependence of volume, Grüneisen parameter, Debye temperature, thermal expansion coefficient (TEC), and specific heat at constant volume (Cv) are explored. In addition, minimum thermal conductivity (Kmin) and melting point (Tm) are studied to explore its suitability for high-temperature applications.
