First-principles investigation of structural stability, mechanical properties and electronic structure of Ru1- x Re x B2 and Re1- x Ru x B2 borides

First-principles investigation of structural stability, mechanical properties and electronic structure of Ru1- x Re x B2 and Re1- x Ru x B2 borides

The structural stable, elastic modulus and B/G ratio of Ru1- x Re x B2 and Re1- x Ru x B2 borides are studied by using first-principles approach. The calculated formation enthalpies show that the Re1- x Ru x B2 is more stable than that of Ru1- x Re x B2. The bulk and shear modulus of Ru1- x Re x B2...

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Veröffentlicht in:Computational materials science 2014-06, Vol.89, p.19-23
Hauptverfasser: Pan, Y, Huang, H W, Guan, WM
Format: Artikel
Sprache:eng
Schlagworte:
Borides
Bulk modulus
G ratio
Hulls (structures)
Mathematical analysis
Mechanical properties
Modulus of elasticity
Structural stability
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Zusammenfassung:The structural stable, elastic modulus and B/G ratio of Ru1- x Re x B2 and Re1- x Ru x B2 borides are studied by using first-principles approach. The calculated formation enthalpies show that the Re1- x Ru x B2 is more stable than that of Ru1- x Re x B2. The bulk and shear modulus of Ru1- x Re x B2 and Re1- x Ru x B2 borides increase with increasing Re concentration. The B/G ratio of Ru1- x Re x B2 increases along the Re concentration decreases. However, there is a convex hull (x =0.25) in Re1- x Ru x B2. The calculated B/G ratio of Re0.75Ru0.25B2 (1.23) is lower than that of ReB2 (1.29), indicating that the Re1- x Ru x B2 has potential binary alloy superhard materials in this region (0< x
ISSN:0927-0256
DOI:10.1016/j.commatsci.2014.03.029