Mechanical properties study for new hypothetical crystalline phases of ReB2: A computational approach using density functional theory
Computational Materials Science(2016)
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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