Perspectives on point defect thermodynamics
Perspectives on point defect thermodynamics
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DOI：
10.1002/pssb.201350155
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发表时间：
2014-01
期刊：
影响因子：
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通讯作者：
J. Rogal;S. Divinski;M. Finnis;A. Glensk;J. Neugebauer;J. Perepezko;S. Schuwalow;M. Sluiter;B. Sundman
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文献类型：
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作者：
J. Rogal;S. Divinski;M. Finnis;A. Glensk;J. Neugebauer;J. Perepezko;S. Schuwalow;M. Sluiter;B. Sundman
我们回顾和讨论了在计算元素和化合物的自由能、组成和相稳定性时考虑点缺陷作用的方法。我们的主要目的是解释并用例子协调CALPHAD的指数和其他在物理、化学和材料科学重叠领域工作的人对这个问题的观点。这里描述的当前方法包括CALPHAD的复合能量形式主义，除了相当不同但相关的正则和宏正则形式主义。我们展示了如何计算合适的缺陷形成能，如何将它们包含在不同的形式中，以及这些屈服平衡缺陷浓度如何以及它们对自由能和化学势的贡献。此外，我们还简要回顾了从第一性原理计算和实验测量确定点缺陷性质的最新进展和挑战。
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 how these 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.