相关论文: Solute softening and vacancy generation by diffusi…

A series of phase diagrams is obtained for a smooth pair-potential with an outer well and a repulsive inner shoulder. Condensed phase coexistence curves are located using free-energy calculations. Liquid-vapour equilibria are obtained with…

Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…

We discuss hydrogen diffusion and solubility in aluminum alloyed Fe-Mn alloys. The systems of interest are subjected to tetragonal and isotropic deformations. Based on ab initio modelling, we calculate solution energies, then employ…

Aluminum alloys, the most widely utilized lightweight structural materials, predominantly depend on coherent complex-structured nano-plates to enhance their mechanical properties. Despite several decades of research, the atomic-scale…

The use of the osmotic thermodynamic model, combined with a series of methane and carbon dioxide gas adsorption experiments at various temperatures, has allowed shedding some new light on the fascinating phase behavior of flexible…

The dropwise condensation underneath a horizontal super-hydrophobic surface having unidirectional wettability gradient is modeled with implication to enhance the rate of condensation. The mathematical model includes nucleation, growth by…

Atomistic simulations are used to study linear complexion formation at dislocations in a body-centered cubic Fe-Ni alloy. Driven by Ni segregation, precipitation of the metastable B2-FeNi and stable L10-FeNi phases occurs along the…

Transition metal dichalcogenide (TMD) bilayers with an interlayer twist exhibit a moire super-period, whose effects can manifest in both structural and electronic properties. Atomic displacements can lead to reconstruction into domains of…

Elastic moduli and dislocation core energy of the triangular solid of hard disks of diameter $\sigma$ are obtained in the limit of vanishing dislocation- antidislocation pair density, from Monte Carlo simulations which incorporates a…

We study by Molecular Dynamics simulation the slowing down of particle motion in a two-dimensional monatomic model: a Lennard-Jones liquid on the hyperbolic plane. The negative curvature of the embedding space frustrates the long-range…

Spin gapless semiconductor (SGS) has attracted long attention since its theoretical prediction, while concrete experimental hints are still lack in the relevant Heusler alloys. Here in this work, by preparing the series alloys of…

The main candidate for the superfluid pathways in solid Helium-4 are dislocations with Burgers vector along the hcp symmetry axis. Here we focus on quantum behavior of a generic edge dislocation which can perform superclimb -- climb…

The deformation mechanisms of an extruded Mg-5Y-0.08Ca (wt. %) alloy were analyzed by means of micropillar compression tests on single crystals along different orientations -- selected to activate specific deformation modes -- as well as…

By systematically investigating the relaxation behavior of a model metallic glass based on the extensive molecular dynamics (MD) simulations combined with the dynamic mechanical spectroscopy method, a pronounced ultra-low temperature peak…

We analyze the displacements of the particles of a glass-forming molecular liquid perpendicular to a confining solid surface, using extensive molecular dynamics simulations with atomistic models. In the vicinity of an attractive surface,…

We present a new theoretical model for the analytical prediction of the metal pad roll instability in idealised aluminium reduction cells consisting of two stably stratified liquid layers, which carry a vertical electric current and are…

The dynamics of complex systems often involve thermally activated barrier crossing events that allow these systems to move from one basin of attraction on the high dimensional energy surface to another. Such events are ubiquitous, but…

A novel, concurrent multiscale approach to meso/macroscale plasticity is demonstrated. It utilizes a carefully designed coupling of a partial differential equation (pde) based theory of dislocation mediated crystal plasticity with…

We report a molecular dynamics simulation of a supercooled simple monatomic glass-forming liquid. It is found that the onset of the supercooled regime results in formation of distinct domains of slow diffusion which are confined to the…

TiO2 is a technologically important material. In particular, its anatase polymorph plays a major role in photocatalysis, which can also accommodate charged and neutral vacancies. There is, however, scant theoretical work on the vacancy…