TY - JOUR
T1 - Resistencia mecánica ideal de C, Si y Ge con estructura ćubica
T2 - Un estudio de primeros principios
AU - Bautista Hernández, A.
AU - Salazar Villanueva, M.
AU - Pérez Sánchez, F. L.
AU - Vázquez Cuchillo, O.
AU - Sánchez Ramírez, J. F.
PY - 2011
Y1 - 2011
N2 - 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.
AB - 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.
KW - Elasticity modulus
KW - First principles calculations
KW - Ideal strength
UR - http://www.scopus.com/inward/record.url?scp=84857885392&partnerID=8YFLogxK
M3 - Artículo
SN - 0035-001X
VL - 57
SP - 388
EP - 394
JO - Revista Mexicana de Fisica
JF - Revista Mexicana de Fisica
IS - 5
ER -