A thermodynamic optimization of the LiF-YF3 binary phase diagram was performed by fitting the Gibbs energy functions to experimental data that were taken from the literature, as well as from own thermoanalytic measurements (DTA and DSC) on HF-treated samples. The Gibbs energy functions for the end member compounds were taken from the literature. Excess energy terms, which describe the effect of interaction between the two fluoride compounds in the liquid phase, were expressed by the Redlich-Kister polynomial function. The calculated phase diagram and thermodynamic properties for the unique formed compound, LiYF4, are in reasonable agreement with the experimental data.
Evaluation and thermodynamic optimization of phase diagram of lithium niobate tantalate solid solutions
Leibniz-Institut für Kristallzüchtung (IKZ)（莱布尼茨晶体生长研究所）；Institute of Applied Physics, Technische Universität Dresden（德累斯顿工业大学应用物理研究所）；Paderborn University, Integrated Quantum Optics, Institute for Photonic Quantum Systems (PhoQS)（帕德博恩大学集成量子光学光子量子系统研究所）
Phase diagram of ferroelectrics with tricritical and Lifshitz points at coupling between polar and antipolar fluctuations
Sn $_2$ P $_2$ S $_6$型铁电体和（Pb $_y$ Sn $_{1-y}$）$_2$ P $_2$（Se $_x$ S $_{1-x}$）$_6$混晶在$T-x-y$相图上的三临界点线和Lifshitz点线相交于三临界Lifshitz点时的静态和动态临界行为可用BEG-ANNNI组合模型描述。该模型考虑了局部三阱势中赝自旋的第一和第二近邻相互作用。在低于三临界Lifshitz点的温度下，预期将出现铁电相、亚稳顺电相和调制相共存的“混沌”状态。在Sn $_2$ P $_2$ S $_6$晶体中，除了在布里渊区中心附近的极性涨落受到抑制外，在冷却到连续相变温度$T_0$时，顺电相中的反极性涨落也强烈发展.在这里，临界行为可以被描述为伊辛和XY普适性类之间的交叉，这是预期的双临界点附近的耦合极性和反极性序参数和竞争不稳定性在$q$ -空间。
dpti: An Automated Thermodynamic Integration Workflow for Phase Diagram Calculations with Machine Learning Interatomic Potentials
University of Alabama at Birmingham（阿拉巴马大学伯明翰分校）；Princeton University（普林斯顿大学）；University of Science and Technology of China（中国科学技术大学）；Suzhou Institute for Advanced Research, University of Science and Technology of China（中国科学技术大学苏州高等研究院）；Suzhou Big Data & AI Research and Engineering Center（苏州大数据与人工智能研究与工程中心）；AI for Science Institute（科学智能研究所）；DP Technology（深势科技）；Institute of Applied Physics and Computational Mathematics（应用物理与计算数学研究所）；College of Engineering, Peking University（北京大学工学院）
