Origin of incompressibility and hardness from electronic and mechanical properties of hard material ruthenium diboride

Kanoun MB; Shein IR; Goumri-Said S

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Origin of incompressibility and hardness from electronic and mechanical properties of hard material ruthenium diboride

机译：Origin of incompressibility and hardness from electronic and mechanical properties of hard material ruthenium diboride

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We study structural, elastic, and electronic properties for three RuB2 phases using ab initio total-energy calculations within the density functional theory. The orthorhombic and hexagonal structures are mechanically stable. More precisely, the orthorhombic is more stable than the hexagonal form. Results of bulk modulus, which are in good agreement with experimental data, show that the considered structures are potentially highly compressible materials. This is confirmed by the calculation of the hardness, indicating that RuB2 is an ultracompressible material, but not a superhard material. (C) 2010 Elsevier Ltd. All rights reserved.

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《Solid State Communications》 |2010年第24期|1095-1098|共4页
作者
Kanoun MB; Shein IR; Goumri-Said S;
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作者单位

Laboratoire de Chimie Théorique, Unité de Chimie-Physique Théorique et Structurale, Facultés Universitaires Notre-Dame de la paix, 61 Rue de Bruxelles, B-5000, Namur, Belgium;

Institute of the Solid State Chemistry, Ural Branch of the Russian Academy of Sciences Pervomaiskaya st. 91, 620041 Ekaterinburg, Russia;

Centre de recherche en Physique de la Matiére et du Rayonnement (PMR), Facultés Universitaires Notre-Dame de la paix, 61 Rue de Bruxelles, B-5000, Namur, Belgium;

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正文语种英语
中图分类固体物理学;
关键词
A. Ruthenium diboride; B. Ab-initio calculations; D. Mechanical; properties; D. Hardness;

Origin of incompressibility and hardness from electronic and mechanical properties of hard material ruthenium diboride

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