相关论文: Molecular dynamic simulation of a homogeneous bcc …
Titanium and its alloys undergo temperature-driven martensitic phase transformation leading to the development of complex microstructures at mesoscale. Optimizing the mechanical properties of these materials requires an understanding of the…
This work generalizes our previous works on fcc-bcc martensitic transformations to the larger family of transformations in the fcc-bcc-hcp system and to fcc-fcc mechanical twinning. The analytical expressions of the atomic displacements and…
The dynamical model of forming of martensitic crystals for the bcc-hcp transition is offered. It is shown that all macroscopic morphological characters (the habit plane, the macroshear and the orientational relationship) are expressed…
The temperature and zone dependence of the lattice dynamics in Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_{3}$ is characterized using neutron inelastic scattering. A strong correlation between the diffuse and phonon scattering is measured. The lattice…
We use molecular dynamics simulations to probe the rotational dynamics of the SPC/E model of water for a range of temperatures down to 200 K, 13 K above to the mode coupling temperature. We find that rotational dynamics is spatially…
The multilayer multiconfiguration time-dependent Hartree method is employed to study vibrationally coupled charge transport in models of single molecule junctions. To increase the efficiency of the simulation method, a representation of the…
In this paper we describe a version of London Langevin molecular dynamics simulations that allows for investigations of the vortex lattice melting transition in the highly anisotropic high-temperature superconductor material…
We have performaed molecular dynamics simulations of Fe(80)Ni(20) alloys using an inter-atomic potential of the EAM-type which allows the simulation of the martensite-austenite transition. We present results, showing the development of an…
Molecular dynamics simulations are performed to investigate the structural phase transition in body-centered cubic (bcc) single crystal iron under high strain rate loading. We study the nucleation and growth of the hexagonal-close-packed…
We present a method for simulating the time evolution of one-dimensional correlated electron-phonon systems which combines the time-evolving block decimation algorithm with a dynamical optimization of the local basis. This approach can…
We explore the phase behavior and structure of orthogonal smectic liquid crystals consisting of bent-core molecules (BCMs) by means of Monte Carlo molecular simulations. A simple athermal molecular model is introduced that describes the…
We investigate dynamical heterogeneities in the collective relaxation of a concentrated microgel system, for which the packing fraction can be conveniently varied by changing the temperature. The packing fraction dependent mechanical…
A quasi-spin Ising model of ferroelastic phase transition is developed and employed to perform atomic-scale Monte Carlo simulation of thermoelastic martensitic transformation. The quasi-spin variable associated with the lattice sites…
Systems with long-range interactions quenched into a metastable state near the pseudospinodal exhibit nucleation that is qualitatively different than the classical nucleation observed near the coexistence curve. We have observed nucleation…
Quantifying the interaction between a system of interest and its ambient conditions, the memory effect links the states of two distinct Hamiltonians: one for the target system and one for the environment. In this paper, we propose the…
We report simulations on the homogeneous liquid-fcc nucleation of charged colloids for both low and high contact energy values. As a precursor for crystal formation, we observe increased local order at the position where the crystal will…
We study the evolution of a localized perturbation in a chemical system with multiple homogeneous steady states, in the presence of stirring by a fluid flow. Two distinct regimes are found as the rate of stirring is varied relative to the…
We classify phases of a bosonic lattice model based on the computational complexity of classically simulating the system. We show that the system transitions from being classically simulable to classically hard to simulate as it evolves in…
Pool boiling characteristics in two computational domains with and without considering conjugate heat transfer (CHT) were numerically simulated by an improved hybrid pseudopotential phase-change lattice Boltzmann method (LBM). The effects…
We consider a zero-temperature one-dimensional system of bosons interacting via the soft-shoulder potential in the continuum, typical of dressed Rydberg gases. We employ quantum Monte Carlo simulations, which allow for the exact calculation…