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



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Chorfi, Hocine and Lobato Fernández, Álvaro and Boudjada, Fahima and Salvadó, Miguel A. and Franco, Ruth and García Baonza, Valentín and Recio, J. Manuel (2019) Computational Modeling of Tensile Stress Effects on the Structure and Stability of Prototypical Covalent and Layered Materials. Nanomaterials, 9 (10). p. 1483. ISSN 2079-4991

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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.

Item Type:Article
Uncontrolled Keywords:ideal strength; quantum-mechanical calculations; SiC; graphite; molybdenum disulfide; spinodal equation of state
Subjects:Sciences > Physics > Chemistry, Physical and theoretical
Sciences > Chemistry > Chemistry, Physical and theoretical
ID Code:66765
Deposited On:19 Jul 2021 14:16
Last Modified:20 Jul 2021 07:26

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