Towards the theory of hardness of materials |
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| Authors: | A. R. Oganov A. O. Lyakhov |
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| Affiliation: | 1. Department of Geosciences, Department of Physics and Astronomy, and New York Center for Computational Sciences, Stony Brook University, Stony Brook, New York, 11794-2100, USA
2. Geology Department, Moscow State University, Moscow, 119992, Russia
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| Abstract: | Recent studies have shown that hardness, a complex property, can be calculated using very simple approaches or even analytical formulae. These form the basis for evaluating controversial experimental results (as we illustrate for TiO2-cotunnite) and enable a systematic search for novel hard materials, for instance, using global optimization algorithms (as we show on the example of SiO2 polymorphs). |
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