Computational Modeling of Tensile Stress Effects on the Structure and Stability of Prototypical Covalent and Layered Materials

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 se...

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Bibliographic Details
Published in:Nanomaterials (Basel, Switzerland) Switzerland), 2019-10, Vol.9 (10), p.1483
Main Authors: Chorfi, Hocine, Lobato, Álvaro, Boudjada, Fahima, Salvadó, Miguel A., Franco, Ruth, Baonza, Valentín G., Recio, J. Manuel
Format: Article
Language:English
Subjects:
Compressive properties
Compressive strength
Computer applications
Crystallography
Density functional theory
Energy
Equations of state
First principles
Graphite
ideal strength
Layered materials
molybdenum disulfide
Phase transitions
Polytypes
quantum-mechanical calculations
sic
Silicon carbide
spinodal equation of state
Strain
Strain analysis
Stress-strain curves
Structural stability
Tensile stress
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Summary: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.
ISSN:2079-4991
2079-4991
DOI:10.3390/nano9101483