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

By Andriy O. Lyakhov, Artem R. Oganov. 2011

218 citations recorded by the source corpus.

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. DOI: 10.1103/PhysRevB.84.092103

Subfields: Materials Chemistry, Mechanical Engineering

View Paper: https://www.semanticscholar.org/paper/cd83dac69879e5f418954a0ea8be51f3f2ea7a35

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In Materials Chemistry

1. Bo Xu
2. Zhisheng Zhao
3. Yongjun Tian

In Mechanical Engineering

1. Bo Xu
2. Zhisheng Zhao
3. Yongjun Tian

Citations in the corpus

• Microscopic theory of hardness and design of novel superhard crystals (2012, methodology): “Therefore, the updated model combined with the evolution crystal structure prediction algorithm, USPEX [62,63], provides a way of systematic discovery of new hard and superhard materials.”