An atomic structure-based model for high-temperature lattice conductivity is developed for both compact crystals and cage-bridge crystals. For compact crystals, where long-range acoustic phonons dominate, the Debye temperature TD and Grüneisen parameter are estimated using interatomic potentials to arrive at the lattice conductivity relation. Under the assumption of homogeneous deformation, TD ...

We used molecular dynamics computer simulations to test an approximate scaling principle that conjectures that two equilibrium atomic liquids have very similar dynamical properties if they have the same density and similar static pair correlation functions when the length scales of the two liquids are adjusted appropriately, even if they have different interatomic potentials and different tempe...

The aim of this research was to calculate the mechanical properties of Pd3Rh and PdRh3 ordered alloys. The molecular dynamics (MD) simulation technique was used to obtain temperature dependence of the energy, the Yong modulus, the shear modulus, the bulk modulus, Poisson’s ratio and the elastic stiffness constants at the isobaric-isothermal (NPT) ensemble in the range of 100-325 K. The interato...

Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modeling large-scale molecular systems whose properties are, in contrast, computed using interatomic potentials. The present paper considers, from a mathematical point of view, the problem of constructing interatomic potentials that approximate a given q...

Molecular dynamics simulation (MDS) was carried out using two types of interatomic potential function (a modified version of the Tersoff potential and an analytical bond order potential (ABOP)) to acquire an in-depth understanding of the material flow behaviour of single crystal silicon during nanometric cutting on three principal crystallographic planes and at different cutting temperatures. T...

Classical trajectory calculations for the unimolecular dissociation of nonrotating H2O, DHO, and MuHO are reported for different distributions of energy among the three vibrational normal modes. The calculations employ a realistic energy-switching potential energy surface for the electronic ground state of the water molecule. It is found that the unimolecular decay rates vary with the vibration...

Two-body interatomic potentials in the Morse potential form have been developed for bismuth telluride, and the potentials are used in molecular dynamics simulations to predict the thermal conductivity. The densityfunctional theory with local-density approximations is first used to calculate the total energies for many artificially distorted Bi2Te3 configurations to produce the energy surface. T...

The major reason for the prediction of thermodynamic properties of mercury lies in the fact that itsintermolecular interactions highly depend on temperature and density. Internal pressure is a good criterion toinvestigate the density dependence of the interatomic interactions. Because its physical base is a forcetending to close together the molecules that is intermolecular interactions, and as...

We present a systematic coarse-graining (CG) strategy for many particle molecular systems based on cluster expansion techniques. We construct a hierarchy of coarse-grained Hamiltonians with interaction potentials consisting of two, three and higher body interactions. In this way, the suggested model becomes computationally tractable, since no information from long n-body (bulk) simulations is r...