论文标题
第一原理的晶体和无定形（tanbhftizr）C的电子和结构特性
Electronic and structural properties of crystalline and amorphous (TaNbHfTiZr)C from first principles
论文作者
论文摘要
高熵材料（HEMS）对于它们的机械，化学和电子特性引起了极大的关注。在本文中，我们使用密度功能理论（DFT）分析了晶体和无定形相的碳化物类型的下摆的C（Tanbhftizr）C。我们发现，无定形相的松弛晶格体积较大，而其整体模量则低于其晶体的晶格。这两个阶段都是金属的，所有过渡金属的贡献类似于靠近费米水平的状态密度（DOS），而Ti和Nb给出了州的贡献。我们确认，尽管具有巨大的结构复杂性，但2x2x2超级电池足够大，可以通过DFT可靠地模拟提供的机械和电子性质。
High entropy materials (HEMs) are of great interest for their mechanical, chemical and electronic properties. In this paper we analyse (TaNbHfTiZr)C, a carbide type of HEM, both in crystalline and amorphous phases, using density functional theory (DFT). We find that the relaxed lattice volume of the amorphous phase is larger, while its bulk modulus is lower, than that of its crystalline counterpart. Both phases are metallic with all the transition metals contributing similarly to the density of states (DOS) close to the Fermi level, with Ti and Nb giving the proportionally largest contribution of states. We confirm that despite its great structural complexity, 2x2x2 supercells are large enough for reliable simulation of the presented mechanical and electronic properties by DFT.
