Mechanical properties study for new hypothetical crystalline phases of ReB2: A computational approach using density functional theory

Computational Materials Science(2016)

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摘要
•Three new hypothetical phases of ReB2 were studied using density functional theory.•All new phases are thermodynamically and mechanically stable.•Hypothetical phases have a similar compressibility as the experimental ones.•New phases do not have a good macroscopic resistance to shear stresses.•None of the reported phases is at the same level of hardness as the experimental.
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关键词
Density functional theory,Rhenium diboride,Elasticity,Super-hard material,Hardness
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