RT Journal Article
T1 Computational Modeling of Tensile Stress Effects on the Structure and Stability of Prototypical Covalent and Layered Materials
A1 Chorfi, Hocine
A1 Lobato Fernández, Álvaro
A1 Boudjada, Fahima
A1 Salvadó, Miguel A.
A1 Franco, Ruth
A1 García Baonza, Valentín
A1 Recio, J. Manuel
AB Understanding the stability limit of crystalline materials under variable tensile stress conditions is of capital interest for technological applications. In this study, we present results from first-principles density functional theory calculations that quantitatively account for the response of selected covalent and layered materials to general stress conditions. In particular, we have evaluated the ideal strength along the main crystallographic directions of 3C and 2H polytypes of SiC, hexagonal ABA stacking of graphite and 2H-MoS 2 . Transverse superimposed stress on the tensile stress was taken into account in order to evaluate how the critical strength is affected by these multi-load conditions. In general, increasing transverse stress from negative to positive values leads to the expected decreasing of the critical strength. Few exceptions found in the compressive stress region correlate with the trends in the density of bonds along the directions with the unexpected behavior. In addition, we propose a modified spinodal equation of state able to accurately describe the calculated stress–strain curves. This analytical function is of general use and can also be applied to experimental data anticipating critical strengths and strain values, and for providing information on the energy stored in tensile stress processes.
PB MDPI
SN 2079-4991
YR 2019
FD 2019-10-18
LK https://hdl.handle.net/20.500.14352/12641
UL https://hdl.handle.net/20.500.14352/12641
LA eng
NO Ministerio de Economía y Competitividad (MINECO)/FEDER
NO Ministerio de Ciencia e Innovación (MICINN)/FEDER
NO Principado de Asturias/FICYT
DS Docta Complutense
RD 10 abr 2025