The temperature effect on mechanical properties of silicon carbide sheet based on density functional treatment

被引：9

作者：

Faghihnasiri, Mahdi ^{[1
]}

Rezvani, Mahyar ^{[1
]}

Shabani, Mostafa ^{[2
]}

Firouzian, Amir Hossein ^{[3
]}

机构：

[1] Islamic Azad Univ, Cent Tehran Branch, Young Researchers & Elite club, Tehran, Iran

[2] Univ Shahrood, Dept Phys, Shahrood, Iran

[3] KN Toosi Univ Technol, Dept Phys, Tehran, Iran

来源：

SOLID STATE COMMUNICATIONS | 2016年 / 227卷

关键词：

Silicon carbide sheet; Mechanical properties; Young's modulus; Density functional theory; GRAPHENE SHEETS; CARBON NANOTUBES; MODULUS MEASUREMENTS; PERTURBATION-THEORY; ELASTIC PROPERTIES; YOUNGS MODULUS; ELECTRIC-FIELD; HIGH-QUALITY; AB-INITIO; FILMS;

D O I：

10.1016/j.ssc.2015.11.014

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

In the current work, mechanical properties of SiC graphene sheet and influence of temperature on those properties are studied. The purpose of this work is to investigate the temperature dependency of the Young's modulus and Bulk's modulus of SiC graphene sheet. To reach these goals, density functional theory (DFT) and quasi -harmonic approximation (QHA) methods are used to calculate energies of electrons and phonons, and consequently to obtain total energy of system. Results have been compared with existing data from literature and good agreement has been found. It is found that the effect of temperature on the mechanical properties of the SiC graphene sheet is significant. (C) 2015 Elsevier Ltd. All rights reserved.

引用

页码：40 / 44

页数：5

共 47 条

[1] Carbon nanotube field-effect-transistor-based biosensors [J].

Allen, Brett Lee ;

Kichambare, Padmakar D. ;

Star, Alexander .

ADVANCED MATERIALS, 2007, 19 (11) :1439-1451

[2] A theoretical investigation of the stability of crystalline silicon dicarbide [J].

Andrew, R. C. ;

Braun, M. ;

Chetty, N. .

COMPUTATIONAL MATERIALS SCIENCE, 2012, 55 :186-191

[3] Effects of in-plane electric field and temperature change on Young's modulus of hexagonal boron nitride nanosheets with different chiralities [J].

Ansari, R. ;

Malakpour, S. ;

Faghihnasiri, M. .

SUPERLATTICES AND MICROSTRUCTURES, 2014, 68 :16-26

[4] Phonons and related crystal properties from density-functional perturbation theory [J].

Baroni, S ;

de Gironcoli, S ;

Dal Corso, A ;

Giannozzi, P .

REVIEWS OF MODERN PHYSICS, 2001, 73 (02) :515-562

[5] Density-Functional Perturbation Theory for Quasi-Harmonic Calculations [J].

Baroni, Stefano ;

Giannozzi, Paolo ;

Isaev, Eyvaz .

THEORETICAL AND COMPUTATIONAL METHODS IN MINERAL PHYSICS: GEOPHYSICAL APPLICATIONS, 2010, 71 :39-57

[6] Electromechanical resonators from graphene sheets [J].

Bunch, J. Scott ;

van der Zande, Arend M. ;

Verbridge, Scott S. ;

Frank, Ian W. ;

Tanenbaum, David M. ;

Parpia, Jeevak M. ;

Craighead, Harold G. ;

McEuen, Paul L. .

SCIENCE, 2007, 315 (5811) :490-493

[7] Monte Carlo simulation of temperature-dependent elastic properties of graphene [J].

Chen, Shuo ;

Chrzan, D. C. .

PHYSICAL REVIEW B, 2011, 84 (19)

[8] Patterned graphene as source/drain electrodes for bottom-contact organic field-effect transistors [J].

Di, Chong-an ;

Wei, Dacheng ;

Yu, Gui ;

Liu, Yunqi ;

Guo, Yunlong ;

Zhu, Daoben .

ADVANCED MATERIALS, 2008, 20 (17) :3289-+

[9] Mechanical properties of suspended graphene sheets [J].

Frank, I. W. ;

Tanenbaum, D. M. ;

Van der Zande, A. M. ;

McEuen, P. L. .

JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B, 2007, 25 (06) :2558-2561

[10] QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials [J].

Giannozzi, Paolo ;

Baroni, Stefano ;

Bonini, Nicola ;

Calandra, Matteo ;

Car, Roberto ;

Cavazzoni, Carlo ;

Ceresoli, Davide ;

Chiarotti, Guido L. ;

Cococcioni, Matteo ;

Dabo, Ismaila ;

Dal Corso, Andrea ;

de Gironcoli, Stefano ;

Fabris, Stefano ;

Fratesi, Guido ;

Gebauer, Ralph ;

Gerstmann, Uwe ;

Gougoussis, Christos ;

Kokalj, Anton ;

Lazzeri, Michele ;

Martin-Samos, Layla ;

Marzari, Nicola ;

Mauri, Francesco ;

Mazzarello, Riccardo ;

Paolini, Stefano ;

Pasquarello, Alfredo ;

Paulatto, Lorenzo ;

Sbraccia, Carlo ;

Scandolo, Sandro ;

Sclauzero, Gabriele ;

Seitsonen, Ari P. ;

Smogunov, Alexander ;

Umari, Paolo ;

Wentzcovitch, Renata M. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (39)

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