Understanding phase diagrams is essential for material selection and design, as they provide a comprehensive representation of the thermodynamics of mixtures. This work delivers a broad and systematic overview of possible ternary phase diagrams for amorphous systems representative of polymers, small organic molecules, and solvents. Thanks to computationally efficient methods, an unprecedented library of $>$80,000 ternary phase diagrams is generated based on a systematic screening of interaction parameters. Twenty-one phase diagram types, including unreported ones, are identified. They are classified according to simple rules related to the number of immiscible material pairs, of miscibility gaps, and of three-phase regions. They are mapped onto the three-dimensional interaction parameters space, providing a clear picture of their likelihood and existence conditions. Four well-known phase-diagram types with 0, 1, 2, or 3 immiscible pairs are found to be the most likely. The numerous uncommon phase diagrams are mostly observed within a small parameter window around the critical interaction parameter values. For the most common phase diagram types, we show that the size of the processability window becomes sensitive to interaction parameter variations close to critical values. The sensitivity decreases for materials with increasing molar size. Finally, successful comparisons of simulated and experimental phase diagrams showcase the real-world relevance of this theoretical analysis. The presented results lay a robust foundation for rational design of solution processing conditions and for blend morphology control. Immediate applications include organic thin films and the identification of green solvents for sustainable processing.
Composition-dependent Thin-film Synthesis of Layered Ternary Iron Nitrides FeMN2 (M = W, Mo)
National Laboratory of the Rockies（落基山国家实验室）；Korea Advanced Institute of Science and Technology (KAIST)（韩国科学技术院）；Stanford University（斯坦福大学）；Colorado School of Mines（科罗拉多矿业学院）；Idaho National Laboratory（爱达荷国家实验室）
A computational alloy design framework for the promotion of amorphous grain boundary complexions
Hopkins Extreme Materials Institute, Johns Hopkins University（约翰斯·霍普金斯大学极端材料研究所）；Department of Materials Science and Engineering, Johns Hopkins University（约翰斯·霍普金斯大学材料科学与工程系）；Department of Materials Science and Engineering, University of California Los Angeles（加州大学洛杉矶分校材料科学与工程系）；Department of Mechanical and Aerospace Engineering, University of California Los Angeles（加州大学洛杉矶分校机械与航空航天工程系）；Department of Materials Science and Chemical Engineering, Stony Brook University（石溪大学材料科学与化学工程系）；Institute for Advanced Computational Science, Stony Brook University（石溪大学高级计算科学研究所）；Materials Science and Technology Division, Oak Ridge National Laboratory（橡树岭国家实验室材料科学与技术部）
Extending the Flory-Huggins Theory for Crystalline Multicomponent Mixtures
Helmholtz Institute Erlangen-Nürnberg for Renewable Energy, Forschungszentrum Jülich（亥姆霍兹埃尔朗根-纽伦堡可再生能源研究所，于利希研究中心）；Department of Chemical and Biological Engineering, Friedrich-Alexander-Universität Erlangen-Nürnberg（弗里德里希·艾伯特大学埃尔朗根-纽伦堡化学与生物工程系）；Department of Physics, Friedrich-Alexander-Universität Erlangen-Nürnberg（弗里德里希·艾伯特大学埃尔朗根-纽伦堡物理系）
Constructing material network representations for intelligent amorphous alloys design
Songshan Lake Materials Laboratory, Dongguan, China（松山湖材料实验室，东莞，中国）；Lawrence Berkeley National Laboratory, Berkeley CA 94720, USA（劳伦斯伯克利国家实验室，伯克利 CA 94720，美国）；Institute of Physics, Chinese Academy of Sciences, Beijing, China（物理研究所，中国科学院，北京，中国）
