Scholarlink

<p>By adopting the first-principles plane-wave basis pseudopotential method, we studied the mechanical stability, elastic properties, anisotropy in elasticity, crystal lattice vibration as well as thermodynamic properties of the Mg–Th system. In order to explore the mechanical stability of the Mg–Th system, we investigated the elastic constants and the polycrystalline moduli, it turns out that <i>Fd-3mS</i>-Mg<sub>2</sub>Th, <i>P63/mmc</i>-Mg<sub>2</sub>Th and <i>Fm-3&#xa0;m</i>-Mg<sub>23</sub>Th<sub>6</sub> are all mechanically stable. The investigations of phonon spectrum, total and partial phonon densities of states calculated by employing Density Functional Perturbation Theory (DFPT) for the first time exhibit dynamical stability in <i>Fd-3mS</i>-Mg<sub>2</sub>Th, <i>P63/mmc</i>-Mg<sub>2</sub>Th and <i>Fm-3&#xa0;m</i>-Mg<sub>23</sub>Th<sub>6</sub>. In order to present an explicit description of lattice vibrational behavior, we have accounted well for the symmetries at the <i>Γ</i> point of the Brillouin zone center for three Mg–Th phases by the light of the factor group theory. We expect the present ab initio results to be of use for further research on state-of-the art Mg-based alloys.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Ab initio mechanical properties, lattice stability and thermophysics of Mg–Th alloys

  • 期刊论文

  • 发表日期：

    2026年3月16日

查看全文
  • Jin-Wen Yang,
  • Li An

摘要

By adopting the first-principles plane-wave basis pseudopotential method, we studied the mechanical stability, elastic properties, anisotropy in elasticity, crystal lattice vibration as well as thermodynamic properties of the Mg–Th system. In order to explore the mechanical stability of the Mg–Th system, we investigated the elastic constants and the polycrystalline moduli, it turns out that Fd-3mS-Mg2Th, P63/mmc-Mg2Th and Fm-3 m-Mg23Th6 are all mechanically stable. The investigations of phonon spectrum, total and partial phonon densities of states calculated by employing Density Functional Perturbation Theory (DFPT) for the first time exhibit dynamical stability in Fd-3mS-Mg2Th, P63/mmc-Mg2Th and Fm-3 m-Mg23Th6. In order to present an explicit description of lattice vibrational behavior, we have accounted well for the symmetries at the Γ point of the Brillouin zone center for three Mg–Th phases by the light of the factor group theory. We expect the present ab initio results to be of use for further research on state-of-the art Mg-based alloys.