Free energy predictions for crystal stability and synthesisability
Free energy predictions for crystal stability and synthesisability
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晶体稳定性和可合成性的自由能预测
DOI：
10.1039/d2dd00050d
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发表时间：
2022
期刊：
影响因子：
--
通讯作者：
Tolborg K
中科院分区：
文献类型：
--
作者：
Tolborg K
一种假设的物质--成分和晶体结构的结合--形成的可能性有多大？支撑的可靠性预测的本地或全球的晶体稳定性是选择的热力学势。在这里，我们讨论了最近的进展，包括谐波和非谐波声子的贡献振动熵的晶体的自由能描述。我们批判性地讨论了一些技术和描述符，包括数据驱动的机器学习方法，正在开发评估固体的稳定性和合成能力。强调指出了需要进一步关注的途径，包括热力学和动力学因素，这些因素决定了亚稳态结构远离平衡的可及性。
What is the likelihood that a hypothetical material—the combination of a composition and crystal structure—can be formed? Underpinning the reliability of predictions for local or global crystal stability is the choice of thermodynamic potential. Here, we discuss recent advances in free energy descriptions for crystals including both harmonic and anharmonic phonon contributions to the vibrational entropy. We critically discuss some of the techniques and descriptors, including data-driven machine learning approaches, being developed to assess the stability and synthesisability of solids. Avenues are highlighted that deserve further attention including thermodynamic and kinetic factors that govern the accessibility of metastable structures away from equilibrium.