Computational thermodynamics and its applications
Computational thermodynamics and its applications
复制标题
DOI：
10.1016/j.actamat.2020.08.008
复制
发表时间：
2020-11-01
期刊：
影响因子：
9.4
通讯作者：
Liu, Zi-Kui
中科院分区：
文献类型：
--
作者：
Liu, Zi-Kui
热力学是一门关于系统与环境相互作用时的状态的科学，无论是稳定的，亚稳定的还是不稳定的。本文通过对开放体系和非平衡体系热力学第一定律和第二定律的结合，简要回顾了热力学的基本原理，论证了可逆平衡和不可逆非平衡热力学可以结合起来，以提高热力学的能力和实用性。讨论了计算热力学的最新进展、存在的挑战以及在广泛科学领域的潜在影响。它表明，计算热力学使热力学的状态作为外部和内部变量的函数和定量计算的一个多组分系统的一阶和二阶导数的能量方面的广泛的属性的建模，不仅包括平衡状态，当没有任何内部过程的驱动力时，平衡状态与内部过程的驱动力。因此，外部约束，如固定应变和内部自由度，如有序和缺陷，可以在一个连贯的框架中描述，并应用于材料设计。此外，热力学中两个重要但很大程度上被忽视的方面将被讨论，即统计热力学与构型概率及其对系统性质的贡献的严格应用，以及能量关于两个广泛变量或两个势或它们的混合的二阶导数在理解和预测涌现行为，临界现象，动力学系数和机械性能。(C)2020 Acta Materialia Inc.由爱思唯尔有限公司出版。保留所有权利。
Thermodynamics is a science concerning the state of a system, whether it is stable, metastable or unstable, when interacting with the surroundings. In this overview, fundamentals of thermodynamics are briefly reviewed through the combination of first and second laws of thermodynamics for open and nonequilibrium systems to demonstrate that the reversible equilibrium and irreversible nonequilibrium thermodynamics can be integrated to enhance the power and utilities of thermodynamics. The recent progresses in computational thermodynamics, the remaining challenges, and potential impacts in broad scientific fields are discussed. It is shown that computational thermodynamics enables the modeling of thermodynamics of a state as a function of both external and internal variables and quantitative calculations of a broad range of properties of a multicomponent system in terms of first and second derivatives of energy, including not only equilibrium states when there are no driving forces for any internal processes and but also non-equilibrium states with driving forces for internal processes. Consequently, external constraints such as fixed strain and internal degree of freedoms such as ordering and defects can be described in a coherent framework and applied to materials design. Furthermore, two important but largely overlooked aspects in thermodynamics will be discussed, i.e. the rigorous application of statistical thermodynamics with the probability of configurations and their contributions to system properties, and the applications of second derivatives of energy with respect to either two extensive variables or two potentials or a mixture of them in terms of understanding and predicting emergent behaviors, critical phenomena, kinetic coefficients, and mechanical properties. (C) 2020 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.