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Ab Initio study of the crystal structure and the elastic properties of the Mo0.85Nb0.15B3 compound under pressure.

Published online by Cambridge University Press:  13 November 2019

J. León-Flores Open the ORCID record for J. León-Flores [Opens in a new window] ,
M. Romero ,
J. Rosas-Huerta  and
R. Escamilla
J. León-Flores*
Affiliation:
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Ciudad de México, 04510.
M. Romero
Affiliation:
Facultad de Ciencias, Universidad Nacional Autónoma de México, Ciudad de México, 04510.
J. Rosas-Huerta
Affiliation:
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Ciudad de México, 04510.
R. Escamilla
Affiliation:
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Ciudad de México, 04510.
*
*(Email: [email protected])
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Abstract

The elastic constants, elastic modulus, anisotropy, Debye temperature, and sound velocity properties of Mo0.85Nb0.15B3 were investigated by first-principles calculations under pressure based on the generalized gradient approximation (GGA) proposed by Perdew–Burke-Ernzerhof (PBE). Employing the stress-strain method and the Voigt-Reuss-Hill approximations, were calculated the elastic properties of single and polycrystalline crystals; Bulk modulus (B), Young modulus (E), Poisson ratio (ν), Pugh ratio (G/B), Debye temperature and the Cauchy pressure terms. The calculated ν, Cauchy pressure, and Pugh ratio G/B values indicate that Mo0.85Nb0.15B3 shows a transition from brittle to ductile under pressure. Finally, the Density of States decreases as pressure increases.

Keywords

elastic propertiesDebye temperaturealloycrystal
Type
Articles
Information
MRS Advances , Volume 4 , Issue 63: International Materials Research Congress XXVIII , 2019 , pp. 3453 - 3461
Copyright
Copyright © Materials Research Society 2019 

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