Molecular Dynamics Calculation of Thermal Conductivity in a-SiO2 and an a-SiO2-Based Nanocomposite
DOI:
https://doi.org/10.15407/ujpe61.09.0835Keywords:
thermal conductivity coefficient, molecular dynamics, nanocomposite, amorphous SiO2, nanocrystalAbstract
Thermal conductivity in amorphous SiO2 (a-SiO2) has been studied in a wide range of temperatures, by using the nonequilibrium molecular dynamics method and the Beest–Kramer–Santen, Tersoff, and Vashishta empirical potentials. The thermal conductivity of an a-SiO2-based composite with Si nanocrystals is calculated with the use of the Tersoff potential. The thermal conductivity of the nanocomposite is shown to firstly decrease and then to increase, as the silicon volumetric ratio grows. The obtained results are explained by the enhanced scattering of thermal vibrations at the matrix–Si nanocrystal boundaries.
References
Silica: Physical Behavior, Geochemistry, and Materials Applications. Series: Reviews in Mineralogy, Vol. 29, edited by P.J. Heaney, C.T. Prewitt, and G.V. Gibbs (Min-eral. Soc. of America, 1994).
A.A. Balandin, Thermal properties of graphene and nanos-tructured carbon materials, Nat. Mater. 10, 569 (2011) https://doi.org/10.1038/nmat3064
Z.-Y. Ong and E. Pop, Molecular dynamics simulation of thermal boundary conductance between carbon nan-otubes and SiO2, Phys. Rev. B 81, 155408 (2010) https://doi.org/10.1103/PhysRevB.81.155408
H.-T. Chang, C.-C. Wang, J.-C. Hsu, M.-T. Hung, P.-W. Li, and S.-W. Lee, High quality multifold Ge/Si/Ge composite quantum dots for thermoelectric materials,Appl. Phys. Lett. 102, 101902 (2013) https://doi.org/10.1063/1.4794943
O. Korotchenkov, A. Nadtochiy, V. Kuryliuk, C.-C. Wang, P.-W. Li, and A. Cantarero, Thermoelectric energy conver-sion in layered structures with strained Ge quantum dots grown on Si surfaces, Eur. Phys. J. B 87, 64 (2014) https://doi.org/10.1140/epjb/e2014-50074-8
H.-T. Chang, S.-Y. Wang, and S. Wei, Designer Ge/Si com-posite quantum dots with enhanced thermoelectric properties Nanoscale 6, 3593 (2014) https://doi.org/10.1039/c3nr06335f
A. Majumdar, Thermoelectricity in semiconductor nanos-tructures, Science 303, 777 (2004) https://doi.org/10.1126/science.1093164
R.C. Zeller and R.O. Pohl, Thermal conductivity and specific heat of noncrystalline solids, Phys. Rev. B 4, 2029 (1971) https://doi.org/10.1103/PhysRevB.4.2029
J.J. Freeman and A.C. Anderson, Thermal conductivity of amorphous solids, Phys. Rev. B 34, 5684 (1986) https://doi.org/10.1103/PhysRevB.34.5684
P.B. Allen and J.L. Feldman, Thermal conductivity of glasses: theory and application to amorphous Si, Phys. Rev. B 62, 645 (1989) https://doi.org/10.1103/PhysRevLett.62.645
P.B. Allen, J.L. Feldman, J. Fabian, and F. Wooten, Dif-fusons, locons and propagons: Character of atomic vibra-tions in amorphous Si, Philos. Mag. B 79, 1715 (1999) https://doi.org/10.1080/13642819908223054
V. Kuryliuk, A. Nadtochiy, O. Korotchenkov, C.-C. Wang, and P.-W. Li, A model for predicting the thermal con-ductivity of SiO2/Ge nanoparticle composites, Phys. Chem. Chem. Phys. 17, 13429 (2015) https://doi.org/10.1039/C5CP00129C
S. Shenogin,A. Bodapati, P.Keblinski, andA.J.H.McGau-ghey, Predicting the thermal conductivity of inorganic and polymeric glasses: The role of anharmonicity, J. Appl. Phys. 105, 034906 (2009) https://doi.org/10.1063/1.3073954
X. Li and R. Yang, Equilibrium molecular dynam-ics simulations for the thermal conductivity of Si/Ge nanocomposites, J. Appl. Phys. 113, 104306 (2013) https://doi.org/10.1063/1.4794815
J.B. Haskins, A. Kinaci, and T. Cagin, Thermal conduc-tivity of Si-Ge quantum dot superlattices, Nanotechno-logy 22, 155701 (2011) https://doi.org/10.1088/0957-4484/22/15/155701
M.-J. Huang and T.-M. Chang, Thermal transport within quantum-dot nanostructured semiconductors, Int. J. Heat Mass Tran. 55, 2800 (2012) https://doi.org/10.1016/j.ijheatmasstransfer.2012.02.001
B.W.H. van Beest, G.J. Kramer, and R.A. van Santen, Force fields for silicas and aluminophosphates based on ab initio calculations, Phys. Rev. Lett. 64, 1955 (1990) https://doi.org/10.1103/PhysRevLett.64.1955
P. Jund and R. Jullien, Molecular-dynamics calculation of the thermal conductivity of vitreous silica, Phys. Rev. B 59, 13707 (1999) https://doi.org/10.1103/PhysRevB.59.13707
A.J.H. McGaughey and M. Kaviany, Thermal conduc-tivity decomposition and analysis using molecular dynamics simulations: Part II. Complex silica structures, Int. J. Heat Mass Tran. 47, 1799 (2004) https://doi.org/10.1016/j.ijheatmasstransfer.2003.11.009
S. Munetoh, T. Motooka, K. Moriguchi, and A. Shintani, Interatomic potential for Si-O systems using Tersoff pa-rameterization, Comput. Mater. Sci. 39, 334 (2007) https://doi.org/10.1016/j.commatsci.2006.06.010
J. Tersoff, Modeling solid-state chemistry: Interatomic po-tentials for multicomponent systems, Phys. Rev. B 39, 5566 (1989) https://doi.org/10.1103/PhysRevB.39.5566
J. Yeo, Z.S. Liu, and T.Y. Ng, Enhanced thermal char-acterization of silica aerogels through molecular dynam-ics simulation, Model. Simul. Mater. Sci. Eng. 21, 075004 (2013) https://doi.org/10.1088/0965-0393/21/7/075004
P. Vashishta, R.K. Kalia, J.P. Rino, and I. Ebbsjo, In-teraction potential for SiO2: A molecular-dynamics study of structural correlations, Phys. Rev. B 41, 12197 (1990) https://doi.org/10.1103/PhysRevB.41.12197
S. Plimpton, Fast parallel algorithms for short-range molecular dynamics, J. Comp. Phys. 117, 1 (1995) https://doi.org/10.1006/jcph.1995.1039
F. M?uller-Plathe, A simple nonequilibrium molecular dy-namics method for calculating the thermal conductivity, J. Chem. Phys. 106, 608 (1997) https://doi.org/10.1063/1.473271
C.Z. Wang, C.T. Chan, and K.M. Ho, Tight-binding molecular-dynamics study of phonon anharmonic effects in silicon and diamond, Phys. Rev. B 42, 11276 (1990) https://doi.org/10.1103/PhysRevB.42.11276
D.G. Cahill, Thermal conductivity measurement from 30 to 750 K: the 3w method, Rev. Sci. Instrum. 61, 802 (1990) https://doi.org/10.1063/1.1141498
J.M. Carpenter and D.L. Price, Correlated motions in glasses studied by coherent inelastic neutron scattering, Phys. Rev. Lett. 54, 441 (1985) https://doi.org/10.1103/Phys-RevLett.54.441
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