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Title
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Thermomechanical properties of a single hexagonal boron nitride sheet
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Author
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Abstract
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| Using atomistic simulations we investigate the thermodynamical properties of a single atomic layer of hexagonal boron nitride (h-BN). The thermal induced ripples, heat capacity, and thermal lattice expansion of large scale h-BN sheets are determined and compared to those found for graphene (GE) for temperatures up to 1000 K. By analyzing the mean-square height fluctuations < h(2)> and the height-height correlation function H(q) we found that the h-BN sheet is a less stiff material as compared to graphene. The bending rigidity of h-BN (i) is about 16% smaller than the one of GE at room temperature (300 K), and (ii) increases with temperature as in GE. The difference in stiffness between h-BN and GE results in unequal responses to external uniaxial and shear stress and different buckling transitions. In contrast to a GE sheet, the buckling transition of a h-BN sheet depends strongly on the direction of the applied compression. The molar heat capacity, thermal-expansion coefficient, and Gruneisen parameter are estimated to be 25.2 J mol(-1) K-1, 7.2 x 10(-6) K-1, and 0.89, respectively. |
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Language
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English
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Source (journal)
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Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
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Publication
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Lancaster, Pa
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2013
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ISSN
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1098-0121
[print]
1550-235X
[online]
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DOI
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10.1103/PHYSREVB.87.184106
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Volume/pages
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87
:18
(2013)
, p. 1-7
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Article Reference
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184106
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ISI
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000318653800001
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Medium
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E-only publicatie
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Full text (Publisher's DOI)
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Full text (open access)
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