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首页> 外文期刊>Physica status solidi, B. Basic research >Lambda transitions in materials science: Recent advances in CALPHAD and first-principles modelling
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Lambda transitions in materials science: Recent advances in CALPHAD and first-principles modelling

机译：材料科学中的Lambda过渡：CALPHAD和第一性原理建模的最新进展

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This paper provides a comprehensive overview of state-oftheart computational techniques to thermodynamically model magnetic and chemical order-disorder transitions. Recent advances as well as limitations of various approaches to these so-called lambda transitions are examined in detail, focussing on calphad models and first-principles methods based on density functional theory (DFT). On the one hand empirical implementations-based on the Inden-Hillert-Jarl formalism-are investigated, including a detailed interpretation of the relevant parameters, physical limiting cases and potential extensions. In addition, Bragg-Williams-based approaches as well as cluster-variation methods of chemical order-disorder transitions are discussed. On the other hand, it is shown how magnetic contributions can be introduced based on various microscopic model Hamiltonians (Hubbard model, Heisenberg model and beyond) in combination with DFT-computed parameters. As a result of the investigation we were able to indicate similarities between the treatment of chemical and magnetic degrees of freedom as well as the treatment within the calphad and DFT approaches. Potential synergy effects resulting from this overlap have been derived and alternative approaches have been suggested, in order to improve future thermodynamic modelling of lambda transitions.
机译：本文全面概述了用于对磁和化学有序-无序跃迁进行热力学建模的最新计算技术。详细研究了这些所谓的λ过渡的最新进展以及各种方法的局限性，重点是基于密度泛函理论（DFT）的calphad模型和第一性原理方法。一方面，研究了基于Inden-Hillert-Jarl形式主义的经验实现，包括对相关参数，物理极限情况和潜在扩展的详细解释。此外，讨论了基于布拉格-威廉斯的方法以及化学有序-无序跃迁的聚类变化方法。另一方面，它显示了如何基于各种微观模型哈密顿量（Hubbard模型，Heisenberg模型及其他）结合DFT计算的参数来引入磁贡献。调查的结果是，我们能够指出化学和磁性自由度的处理以及calphad和DFT方法内的处理之间的相似性。已经推导了由这种重叠引起的潜在协同效应，并提出了替代方法，以改善未来的λ跃迁热力学模型。

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