相关论文: Diffusivity and derivatives for interstitial solut…
Relaxation volume tensors quantify the effect of stress on diffusion of crystal defects. Continuum linear elasticity predicts that calculations of these parameters using periodic boundary conditions do not suffer from systematic deviations…
The light elemental solutes B, C, N, and O can penetrate the surface of Mg alloys and diffuse during heat treatment or high temperature application, forming undesirable compounds. We investigate the diffusion of these solutes by determining…
A theory for diffusivity estimation for spatially extended activator-inhibitor dynamics modelling the evolution of intracellular signaling networks is developed in the mathematical framework of stochastic reaction-diffusion systems. In…
The large-scale/long-time transport of inertial particles of arbitrary mass density under gravity is investigated by means of a formal multiple-scale perturbative expansion in the scale-separation parametre between the carrier flow and the…
Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…
Diffusive molecular dynamics is a novel model for materials with atomistic resolution that can reach diffusive time scales. The main ideas of diffusive molecular dynamics are to first minimize an approximate variational Gaussian free energy…
The methods of density-functional perturbation theory may be used to calculate various physical response properties of insulating crystals including elastic, dielectric, Born charge, and piezoelectric tensors. These and other important…
Ensemble averages of a stochastic model show that, after a formation stage, the tips of active blood vessels in an angiogenic network form a moving two dimensional stable diffusive soliton, which advances toward sources of growth factor.…
Basic equations of diffusional kinetics in alloys are statistically derived using the master equation approach. To describe diffusional transformations in substitution alloys, we derive the "quasi-equilibrium" kinetic equation which…
We discuss the roles of continuum linear elasticity and atomistic calculations in determining the formation volume and the strain energy of formation of a point defect in a crystal. Our considerations bear special relevance to defect…
The temperature-dependence of dynamical properties (e.g., the asymptotic diffusion coefficient and the sub-diffusive exponent) are calculated for charges and excitons in one-dimensional systems subject to static and dynamic disorder. These…
Interatomic pairwise methods are currently among the most popular and accurate ways to include dispersion energy in density functional theory (DFT) calculations. However, when applied to more than two atoms, these methods are still…
Using the density functional formalism we derive expression for the distortion free energy for systems with continuous broken symmetry and use it to derive expression for the elastic constants of smectic phases in which director is tilted…
Discrete models of dislocations in cubic crystal lattices having one or two atoms per unit cell are proposed. These models have the standard linear anisotropic elasticity as their continuum limit and their main ingredients are the elastic…
We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of…
Recent advance in nanotechnology has led to rapid advances in nanofluidics, which has been established as a reliable means for a wide variety of applications, including molecular separation, detection, crystallization and biosynthesis.…
The properties of crystals consisting of several components can be widely tuned. Often solid solutions are produced, where substitutional or interstitional disorder determines the crystal thermodynamic and mechanical properties. The…
We propose a general methodology for calculating the self-diffusion tensor from molecular dynamics for a liquid with a liquid-gas or liquid-solid interface. The standard method used in bulk fluids, based on computing the mean square…
Stress tensors are derived for the multiparticle collision dynamics algorithm, a particle-based mesoscale simulation method for fluctuating fluids, resembling those of atomistic or molecular systems. Systems with periodic boundary…
The temperature-dependent diffusion coefficients of interstitial helium atom in $\alpha$-Ti are predicted using the transition state theory. The microscopic parameters in the pre-factor and activation energy of the impurity diffusion…