Phonon transport in molecular dynamics simulations: formulation and thermal conductivity prediction
AJH McGaughey, M Kaviany - Advances in heat transfer, 2006 - Elsevier
Publisher Summary This chapter discusses the phonon transport in molecular dynamics
(MD) simulations. The chapter presents a formulation for studying the thermal transport in …
(MD) simulations. The chapter presents a formulation for studying the thermal transport in …
Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene
We have examined the commonly used Tersoff and Brenner empirical interatomic potentials
in the context of the phonon dispersions in graphene. We have found a parameter set for …
in the context of the phonon dispersions in graphene. We have found a parameter set for …
[图书][B] Determination of core structure periodicity and point defect density along dislocations
CT Koch - 2002 - search.proquest.com
Understanding the structure of defects in crystalline materials is essential for modern
materials science. While most defect characterization involves the inverse and non-unique …
materials science. While most defect characterization involves the inverse and non-unique …
Review of molecular dynamics/experimental study of diamond-silicon behavior in nanoscale machining
Surface integrity of parts can seriously be damaged by mechanical and thermal loads during
machining leading to crack initiation, constraining of parts or damage. At present, it is very …
machining leading to crack initiation, constraining of parts or damage. At present, it is very …
Strain effects on the thermal conductivity of nanostructures
Applying stress/strain on a material provides a mechanism to tune the thermal conductivity of
materials dynamically or on demand. Experimental and simulation results have shown that …
materials dynamically or on demand. Experimental and simulation results have shown that …
Interatomic potential for silicon defects and disordered phases
We develop an empirical potential for silicon which represents a considerable improvement
over existing models in describing local bonding for bulk defects and disordered phases …
over existing models in describing local bonding for bulk defects and disordered phases …
Ion-beam-induced amorphization and recrystallization in silicon
L Pelaz, LA Marqués, J Barbolla - Journal of applied physics, 2004 - pubs.aip.org
Ion-beam-induced amorphization in Si has attracted significant interest since the beginning
of the use of ion implantation for the fabrication of Si devices. A number of theoretical …
of the use of ion implantation for the fabrication of Si devices. A number of theoretical …
Lattice thermal conductivity of silicon from empirical interatomic potentials
We present calculations of the lattice thermal conductivity of silicon that incorporate several
commonly used empirical models of the interatomic potential. Second-and third-order force …
commonly used empirical models of the interatomic potential. Second-and third-order force …
Atomistic modeling of finite-temperature properties of crystalline β-SiC: II. Thermal conductivity and effects of point defects
In this, the second part of a theoretical study of the thermal properties of crystalline β-SiC, the
thermal conductivity is calculated by using molecular dynamics simulation to evaluate …
thermal conductivity is calculated by using molecular dynamics simulation to evaluate …
Charge optimized many-body potential for the system
A dynamic-charge, many-body potential for the Si∕ SiO 2 system, based on an extended
Tersoff potential for semiconductors, is proposed and implemented. The validity of the …
Tersoff potential for semiconductors, is proposed and implemented. The validity of the …