Phonon thermal transport in graphene has attracted significant interest in recent years. Phonon thermal properties of graphene are investigated by molecular dynamics simulations using the Tersoff, Tersoff-2010, REBO, and AIREBO potentials. By calculating the phonon properties and thermal conductivity of graphene, the performance of the potentials is evaluated based on comparisons with experimen...

Computational studies of atomic assembly processes during GaAs vapor deposition require interatomic potentials that are able to reasonably predict the structures and energies of a molecular arsenic vapor, a variety of elemental gallium and arsenic lattices, binary GaAs lattices, GaAs lattice defects, and 001 GaAs surfaces. These properties were systematically evaluated and compared to ab initio...

The thermal conductivity of graphene nanoribbons (GNRs) has been investigatedusing equilibrium molecular dynamics (EMD) simulation based on Green-Kubo (GK)method to compare two interatomic potentials namely optimized Tersoff and 2nd generationReactive Empirical Bond Order (REBO). Our comparative study includes the estimation ofthermal conductivity as a function of temperature, l...

We have performed a comparative study of three widely used classical many-body potentials for silicon ~Stillinger-Weber, Tersoff-2, and Tersoff-3! in connection with finite-temperature simulations of the Si~001! surface. Large-scale constant-pressure Monte Carlo simulations are used to examine the reconstruction of the Si~001! surface, formation of antiphase boundaries, and defect structures su...

Beryllium finds widespread applications in nuclear energy, where it is required to service under extreme conditions, including high-dose and rate radiation with constant bombardments of energetic particles leading various kinds defects. Though generally known that defects give rise mechanical degradation, the quantitative relationship between microstructure corresponding properties remains elus...

Analytic bond-order potentials ~BOP’s! are derived for the s and p bond orders by approximating the many-atom expansion for the bond order within the two-center, orthogonal tight-binding ~TB! model. The analytic expression, BOP4, is obtained by retaining terms to four levels in the continued fractions for the appropriate Green’s functions and describes the s bonds in the dimer C2 , the tetrahed...

We extend the LAMMPS molecular dynamics program with a new, vectorized implementation of the Tersoff potential [7]. Given the well-established and well-studied mechanisms for parallelism in molecular dynamics programs [1], our efforts focus on vectorization as a further step to fully utilize available hardware. This contribution describes how our implementation achieves sustainable performance ...

By combining with the physical concept of inscribed surface, the standard Cauchy-Born rule (CBR) is straightly extended to have a rigorous and accurate atomistic continuum theory for the monolayer crystal films. Resorting to using Tersoff-Brenner potential, the present theory to graphite sheet and single-walled carbon nanotubes (SWCNTs) is applied to evaluate the mechanical properties. The resu...