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Superconductivity of and polyhydrides
Ivan A. Kruglov, Dmitrii V. Semenok, Hao Song +8
We explore high-pressure phase stability and superconductivity of lanthanum hydrides (m=4-11,16). We predict stability of a hitherto unreported polyhydride -$LaH_{1…
Old puzzle of incommensurate crystal structure of calaverite AuTe and predicted stability of novel AuTe compound
Sergey V. Streltsov, Valerii V. Roizen, Alexey V. Ushakov +2
It is shown that the long-standing puzzle of incommensurate crystal structure of AuTe can be solved, if this material is considered as a negative charge-transfer system. Using…
Coevolutionary search for optimal materials in the space of all possible compounds
Zahed Allahyari, Artem R. Oganov
Over the past decade, evolutionary algorithms, data mining, and other methods showed great success in solving the main problem of theoretical crystallography: finding the stable st…
On Distribution of Superconductivity in Metal Hydrides
Dmitrii V. Semenok, Ivan A. Kruglov, Igor A. Savkin +2
Using the data on the superconducting critical temperature () for a number of metal hydrides, we found a rule that makes it possible to predict the maximum based onl…
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…
Actinium hydrides , , as high-temperature conventional superconductors
Dmitrii V. Semenok, Alexander G. Kvashnin, Ivan A. Kruglov +1
Stability of numerous unexpected actinium hydrides was predicted via evolutionary algorithm USPEX. Electron-phonon interaction was investigated for the hydrogen-richest and most sy…