相关论文: Efficacious symmetry-adapted atomic displacement m…

Thermal fluctuations play a central role in fluid dynamics at mesoscopic scales and must be incorporated into numerical schemes in a manner consistent with statistical mechanics. In this work, we develop a fluctuating lattice Boltzmann…

A geometrical analysis of the stability of nuclei against deformations is presented. In particular, we use Catastrophe Theory to illustrate discontinuous changes in the behavior of nuclei with respect to deformations as one moves in the N -…

Scientists use imaging to identify objects of interest and infer properties of these objects. The locations of these objects are often measured with error, which when ignored leads to biased parameter estimates and inflated variance.…

The present work is essentially concerned with the development of statistical theory for the low temperature dislocation glide in concentrated solid solutions where atom-sized obstacles impede plastic flow. In connection with such a…

Change in the interatomic spacing of a two-atom system under tension and compression has been modelled by the elastic deformation of atoms. The critical elastic strain of atoms before separation or cracking from tension was estimated by the…

Fixed-node diffusion Monte Carlo (DMC) is a stochastic algorithm for finding the lowest energy many-fermion wave function with the same nodal surface as a chosen trial function. It has proved itself among the most accurate methods available…

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…

We use a discrete dislocation dynamics (DDD) approach to study the motion of a dislocation under strong stochastic forces that may cause bending and roughening of the dislocation line on scales that are comparable to the dislocation core…

In this work we study the dynamic behaviour of compound shells of revolution partially filled with an ideal incompressible fluid based on boundary-value problems. New analytical mathematical model with corresponding discrete scheme for the…

A key ingredient for single particle diffractive imaging experiments is the successful and efficient delivery of sample. Current sample-delivery methods are based on aerosol injectors in which the samples are driven by fluid-dynamic forces.…

Organic molecular crystals encompass a vast range of materials from pharmaceuticals to organic optoelectronics and proteins to waxes in biological and industrial settings. Crystal defects from grain boundaries to dislocations are known to…

The computational method of discrete dislocation dynamics (DDD), used as a coarse-grained model of true atomistic dynamics of lattice dislocations, has become of powerful tool to study metal plasticity arising from the collective behavior…

We study deformability-based sorting of same-size RBCs via DLD using an in-house integral equation solver. Our goal is to quantitatively characterize the physical mechanisms that enable the cell separation. To this end, we systematically…

Modeling hydrogen diffusion and its absorption in traps is a fundamental first step towards the understanding and prediction of hydrogen embrittlement. In this study, a multiscale approach which includes DFT simulations, OkMC, and…

A measurement technique is described which has the potential to map the atomic site occupancies of ultracold atoms in a short-period three-dimensional optical lattice. The method uses accordion and pinning lattices, together with…

Detection of crystal structures from particle positions of crystalline assemblies formed in computer simulations is an unsolved problem. The standard protocol, formulated in the reciprocal space, for structure determination from…

An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher…

In seeking to understand at a microscopic level the response of dislocations to stress we have undertaken to study as completely as possible the simplest case: a single dislocation in a two dimensional crystal. The intention is that results…

We study a force-based hybrid method that couples atomistic models with nonlinear Cauchy-Born elasticity models. We show that the proposed scheme converges quadratically to the solution of the atomistic model, as the ratio between lattice…

Using first principles molecular dynamics simulations, we have determined the threshold displacement energies and the associated created defects in cubic silicon carbide. Contrary to previous studies using classical molecular dynamics, we…