Group Electronegativity for Prediction of Materials Hardness
- 15 June 2012
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 116 (25), 6911-6916
- https://doi.org/10.1021/jp3032258
Abstract
We have developed a method to predict the hardness of materials containing ultrastrong anionic polyhedra, dense atomic clusters, and layers stacked through van der Waals bonds on the basis of group electronegativity. By considering these polyhedra, clusters, and layers as groups that behave as rigid unities like superatoms bonding to other atoms or groups, the hardness values of materials such as oxysalts, T-carbon, and graphite were quantitatively calculated, and the results are consistent with the available experiments. We found that the hardness of materials containing these artificial groups is determined by the bonds between the groups and other atoms or groups, rather than by the weakest bonds. This work sheds light on the nature of materials hardness and the design of novel inorganic crystal materials.This publication has 34 references indexed in Scilit:
- Anisotropic hardness prediction of crystalline hard materials from the electronegativityActa Materialia, 2012
- Hardness of-carbon: Density functional theory calculationsPhysical Review B, 2011
- Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiOPhysical Review B, 2011
- T-Carbon: A Novel Carbon AllotropePhysical Review Letters, 2011
- Microscopic models of hardnessJournal of Superhard Materials, 2010
- Design of ultrahard materials: Go nano!Philosophical Magazine, 2010
- Full elastic tensor of a crystal of the superhard compound ReB2Acta Materialia, 2010
- Rapid Solid-State Synthesis of Nanostructured SiliconChemistry of Materials, 2010
- Electronegativity Identification of Novel Superhard MaterialsPhysical Review Letters, 2008
- Hardness of Covalent and Ionic Crystals: First-Principle CalculationsPhysical Review Letters, 2006