How the nature of the chemical bond governs resistance to amorphization by radiation damage.

Trachenko, K. and Pruneda, J. M. and Artacho, E. and Dove, M. T. (2005) How the nature of the chemical bond governs resistance to amorphization by radiation damage. Physical Review B, 71. Art no:184104. DOI 10.1103/PhysRevB.71.184104

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Abstract

We discuss what defines a material’s resistance to amorphization by radiation damage. We propose that resistance is generally governed by the competition between the short-range covalent and long-range ionic forces, and we quantify this picture using quantum-mechanical calculations. We calculate the Voronoi deformation density charges and Mulliken overlap populations of 36 materials, representative of different families, including complex oxides. We find that the computed numbers generally follow the trends of experimental resistance in several distinct families of materials: the increase sdecreased of the short-range covalent component in material’s total force field decreases sincreasesd its resistance.

Item Type: Article
Uncontrolled Keywords: 2005 AREP 2005 P IA48
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Physical Review B
Volume: 71
Page Range: Art no:184104
Identification Number: 10.1103/PhysRevB.71.184104
Depositing User: Sarah Humbert
Date Deposited: 16 Aug 2010 12:34
Last Modified: 23 Jul 2013 09:59
URI: http://eprints.esc.cam.ac.uk/id/eprint/1848

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