NDLI: Molecular Dynamics Study on Phonon Dynamics in Single-Crystal Silicon and Argon

Content Provider	The American Society of Mechanical Engineers (ASME) Digital Collection
Author	Xiao, Peng Matsumoto, Mitsuhiro Kunisawa, Tomohisa
Copyright Year	2007
Abstract	Modern semiconductor industry and nanotechnology have profoundly impacted the study on thermal transport in dielectric solids such as single-crystal silicon. For these heat conduction phenomena whose characteristic length and time shrink into nano scale, it is efficient to utilize phonon dynamics as a promising approach to investigate the fundamental features of heat transfer at nano scale as well as the distinguished thermal properties of nano-materials. A new computational method is proposed to explore phonon dynamics in single-crystals on the basis of classical Molecular Dynamics technique. This method utilizes the Fourier-Laplace transformation of molecular trajectory, with anharmonicity of molecular vibrations accounted in the investigation on phonon dynamics. Instantaneous mode-dependent energy of phonons and density of vibration state is obtained at each simulated time step. Mode-dependent phonon relaxation is simulated and verified with perturbation method, which gives a way to measure relaxation time of single-mode phonon. The feasibility of the proposed scheme is confirmed by a series of simulations which are carried out in this paper on 1) monatomic crystal of argon with FCC structure and 2) diatomic crystal of silicon with diamond structure, under Lennard-Jones 6-12 potential and Tersoff-1989 model, respectively.
Sponsorship	Heat Transfer Division
Starting Page	81
Ending Page	86
Page Count	6
File Format	PDF
ISBN	0791842746
DOI	10.1115/HT2007-32661
e-ISBN	0791838013
Volume Number	ASME/JSME 2007 Thermal Engineering Heat Transfer Summer Conference, Volume 1
Conference Proceedings	ASME/JSME 2007 Thermal Engineering Heat Transfer Summer Conference collocated with the ASME 2007 InterPACK Conference
Language	English
Publisher Date	2007-07-08
Publisher Place	Vancouver, British Columbia, Canada
Access Restriction	Subscribed
Subject Keyword	Relaxation (physics) Computational methods Vibration Crystals Phonons Diamonds Molecular dynamics Nanomaterials Density Heat conduction Thermal properties Simulation Dynamics (mechanics) Trajectories (physics) Solids Silicon Engineering simulation Lennard-jones potential Heat transfer Nanotechnology Semiconductor industry
Content Type	Text
Resource Type	Article

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