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, year 67, issue 1, January-February 2021. Bimonthly Journal published by Sociedad Mexicana de Física, A. C. Departamento de Física, 2º Piso, Facultad de Ciencias, Universidad Nacional Autónoma de México, Ciudad Universitaria, Alcaldía Coyacán, C.P. 04510 , Ciudad de México. Apartado Postal 70-348. Tel. (+52)55-5622-4946, https://rmf.smf.mx/ojs/rmf, e-mail: rmf@ciencias.unam.mx. Chief Editor: José Alejandro Ayala Mercado. INDAUTOR Certificate of Reserve: 04-2019-080216404400-203, ISSN: 2683-2224 (on line), 0035-001X (print), both granted by Instituto Nacional del Derecho de Autor. Responsible for the last update of this issue, Technical Staff of Sociedad Mexicana de Física, A. C., Fís. Efraín Garrido Román, 2º. Piso, Facultad de Ciencias, Universidad Nacional Autónoma de México, Ciudad Universitaria, Alcaldía Coyacán, C.P. 04510 , Ciudad de México. Date of last modification, January 4, 2021.

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