超导合金的 Ab initio 建模

IF 10 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY
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引用次数: 0

摘要

长期以来,设计新的、与技术相关的超导体一直是固态物理和化学研究的前沿课题。然而,开发高效的超导合金热力学建模方法,同时准确评估其物理性质,已被证明是一项极具挑战性的任务。为了填补这一空白,我们提出了一种原子序数热力学统计方法--扩展广义准化学近似法(EGQCA)--来描述非计量超导体。在 EGQCA 中,人们可以利用几个小的超级单元预测合金的任何可计算性质,如超导体的临界温度和电子-声子耦合参数,作为成分和晶体生长条件的函数。重要的是,EGQCA 直接纳入了化学有序、晶格畸变和振动贡献。作为概念验证,我们将 EGQCA 应用于众所周知的铝掺杂 MgBb2 以及铌与钛和钒的合金,结果显示与实验数据非常吻合。此外,我们还对接近室温的钠长石样 Y1-xCaxH6 超导固溶体进行了建模,证明 EGQCA 尤其具有设计高锝超氢化物合金的潜力。我们的方法实现了对复杂超导固溶体的高通量筛选,为这些系统的合成、热力学和物理性质提供了宝贵的见解。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Ab initio modeling of superconducting alloys

Ab initio modeling of superconducting alloys

Designing new, technologically relevant superconductors has long been at the forefront of solid-state physics and chemistry research. However, developing efficient approaches for modeling the thermodynamics of superconducting alloys while accurately evaluating their physical properties has proven to be a very challenging task. To fill this gap, we propose an ab initio thermodynamic statistical method, the Extended Generalized Quasichemical Approximation (EGQCA), to describe off-stoichiometric superconductors. Within EGQCA, one can predict any computationally accessible property of the alloy, such as the critical temperature in superconductors and the electron-phonon coupling parameter, as a function of composition and crystal growth conditions using a few small supercells. Importantly, EGQCA incorporates directly chemical ordering, lattice distortions, and vibrational contributions. As a proof of concept, we applied EGQCA to the well-known Al-doped MgBb2 and to niobium alloyed with titanium and vanadium, showing a remarkable agreement with the experimental data. Additionally, we modeled the near-room temperature sodalite-like Y1−xCaxH6 superconducting solid solution, demonstrating that EGQCA particularly possesses a promising potential for designing in silico high-Tc superhydride alloys. Our approach enables the high-throughput screening of complex superconducting solid solutions, providing valuable insights into these systems' synthesis, thermodynamics, and physical properties.

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来源期刊
Materials Today Physics
Materials Today Physics Materials Science-General Materials Science
CiteScore
14.00
自引率
7.80%
发文量
284
审稿时长
15 days
期刊介绍: Materials Today Physics is a multi-disciplinary journal focused on the physics of materials, encompassing both the physical properties and materials synthesis. Operating at the interface of physics and materials science, this journal covers one of the largest and most dynamic fields within physical science. The forefront research in materials physics is driving advancements in new materials, uncovering new physics, and fostering novel applications at an unprecedented pace.
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