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Unlocking the Structural Mystery of Vaterite CaCO3
Xingyuan San, Junwei Hu, Mingyi Chen +7
Calcium carbonate (CaCO3), the most abundant biogenic mineral on earth, plays a crucial role in various fields. Of the four polymorphs, calcite, aragonite, vaterite, and amorphous…
Ab initio investigation of the crystallization mechanism of cadmium selenide
Linshuang Zhang, Manyi Yang, Shiwei Zhang +1
Cadmium selenide (CdSe) is an inorganic semiconductor with unique optical and electronic properties that made it useful in various applications, including solar cells, light-emitti…
Hardness and fracture toughness models by symbolic regression
Jinbin Zhao, Peitao Liu, Jiantao Wang +5
Superhard materials with good fracture toughness have found wide industrial applications, which necessitates the development of accurate hardness and fracture toughness models for…
Imperfectly coordinated water molecules pave the way for homogeneous ice nucleation
Mingyi Chen, Lin Tan, Han Wang +2
Water freezing is ubiquitous on Earth, affecting many areas from biology to climate science and aviation technology. Probing the atomic structure in the homogeneous ice nucleation…
Simple and accurate model of fracture toughness of solids
Haiyang Niu, Shiwei Niu, Artem R. Oganov
Fracture toughness plays an important role in materials design. Along with numerous experimental methods to measure fracture toughness of materials, its understanding and…
Novel phase of beryllium fluoride at high pressure
Maksim S. Rakitin, Artem R. Oganov, Haiyang Niu +4
A previously unknown thermodynamically stable high-pressure phase of BeF has been predicted using the evolutionary algorithm USPEX. This phase occurs in the pressure range 18…