Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO2

Andriy O. Lyakhov, Artem R. Oganov

Результат исследований: Вклад в журналСтатьярецензирование

199 Цитирования (Scopus)

Аннотация

We have developed a method for prediction of the hardest crystal structures in a given chemical system. It is based on the evolutionary algorithm USPEX (Universal Structure Prediction: Evolutionary Xtallography) and electronegativity-based hardness model that we have augmented with bond-valence model and graph theory. These extensions enable correct description of the hardness of layered, molecular, and low-symmetry crystal structures. Applying this method to C and TiO2, we have (i) obtained a number of low-energy carbon structures with hardness slightly lower than diamond and (ii) proved that TiO2 in any of its possible polymorphs cannot be the hardest oxide, its hardness being below 17 GPa.

Язык оригиналаАнглийский
Номер статьи092103
ЖурналPhysical Review B - Condensed Matter and Materials Physics
Том84
Номер выпуска9
DOI
СостояниеОпубликовано - 12 сент. 2011
Опубликовано для внешнего пользованияДа

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