Resistencia mecánica ideal de C, Si y Ge con estructura cúbica: un estudio de primeros principios

A. Bautista Hernández, M. Salazar Villanueva, F.L. Pérez Sánchez, O. Vázquez Cuchillo, J.F. Sánchez Ramírez

Abstract


We present a study of the compressive ideal strength of Carbon (C), Silicon (Si) and Germanium (Ge) with cubic structure (diamond) by means of first principles calculations. Lattice parameters, bulk modulus, shear and Young modulus and elastic constants are obtained as a function of applied stress. The values obtained about lattice parameters and elasticity constants without stress are in according with previous experimental and theoretical reports. Based on the Born-Wang and phonon criteria we have studied the ideal strength of each element. The maximum stresses values (773, 19.5 and 21.7 GPa for C, Si and Ge, respectively) are explained in terms of the band structure, charge density and atomic populations.

Keywords


First principles calculations; ideal strength; elasticity modulus

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Revista Mexicana de Física

ISSN: 2683-2224 (on line), 0035-001X (print)

Bimonthly publication of Sociedad Mexicana de Física, A.C.
Departamento de Física, 2o. Piso, Facultad de Ciencias, UNAM.
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