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首页> 外文期刊>Physica status solidi, B. Basic research >Perspectives on point defect thermodynamics
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Perspectives on point defect thermodynamics

机译：点缺陷热力学观点

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We review and discuss methods for including the role of point defects in calculations of the free energy, composition and phase stability of elements and compounds. Our principle aim is to explain and to reconcile, with examples, the perspectives on this problem that are often strikingly different between exponents of CALPHAD, and others working in the overlapping fields of physics, chemistry and materials science. Current methodologies described here include the compound energy formalism of CALPHAD, besides the rather different but related canonical and grand-canonical formalisms.We show how the calculation of appropriate defect formation energies should be formulated, how they are included in the different formalisms and in turn howthese yield equilibrium defect concentrations and their contribution to free energies and chemical potentials. Furthermore, we briefly review the current state-of-the-art and challenges in determining point defect properties from first-principles calculations as well as from experimental measurements.
机译：我们回顾并讨论了在元素和化合物的自由能，组成和相稳定性的计算中应包括点缺陷的作用的方法。我们的主要目的是举例说明和调和有关该问题的观点，这些观点在CALPHAD的指数与在物理，化学和材料科学的重叠领域中工作的其他人之间常常是非常不同的。本文描述的当前方法包括CALPHAD的复合能量形式主义，除了相异但又相关的规范和大规范形式主义之外。我们展示了应如何制定适当的缺陷形成能的计算方法，以及如何将它们包括在不同的形式主义中，进而这些如何产生平衡缺陷浓度及其对自由能和化学势的贡献。此外，我们简要回顾了当前的最新技术以及从第一性原理计算以及实验测量中确定点缺陷特性的挑战。

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