Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO_2

Andriy O. Lyakhov; Artem R. Oganov

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Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO_2

机译：进化探索超硬材料：方法和在碳和TiO_2形式中的应用

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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 TiO_2, we have (i) obtained a number of low-energy carbon structures with hardness slightly lower than diamond and (ii) proved that TiO_2 in any of its possible polymorphs cannot be the hardest oxide, its hardness being below 17 GPa.

机译：我们已经开发出一种预测给定化学系统中最硬晶体结构的方法。它基于进化算法USPEX（通用结构预测：进化Xtallography）和基于电负性的硬度模型，并通过键合价模型和图论进行了扩充。这些扩展可以正确描述层状，分子和低对称晶体结构的硬度。将此方法应用于C和TiO_2，我们（i）获得了许多硬度稍低于金刚石的低能碳结构，并且（ii）证明TiO_2的任何可能的多晶型物都不是最坚硬的氧化物，其硬度为低于17 GPa。

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来源
《Physical review》 |2011年第9期|p.092103.1-092103.4|共4页
作者
Andriy O. Lyakhov; Artem R. Oganov;
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作者单位

Department of Geosciences, and Department of Physics and Astronomy, Stony Brook University, Stony Brook 11794-2100, NY, USA;

Department of Geosciences, and Department of Physics and Astronomy, Stony Brook University, Stony Brook 11794-2100, NY, USA Geology Department, Moscow State University, 119992, Moscow, Russia;

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正文语种 eng
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tribology and hardness; new materials: theory, design, and fabrication; inorganic compounds;

机译：摩擦学和硬度;新材料：理论;设计和制造;无机化合物;

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Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO_2

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