Related papers: Phase-field crystal study of grain-boundary premel…
Using density functional tight-binding method, we studied the effect of grain boundaries on the mechanical properties and failure behavior of phosphorene. We found that the large angle tilt boundaries with a higher density of (5|7) defect…
A continuum theory based on thermodynamics has been developed for modeling diffusional creep of polycrystalline solids. It consists of a coupled problem of vacancy diffusion and mechanics where the vacancy generation/absorption at grain…
The existence and the regularity results obtained in [37] for the variational model introduced in [36] to study the optimal shape of crystalline materials in the setting of stress-driven rearrangement instabilities (SDRI) are extended from…
The viscoplastic behavior of polycrystalline Mg$_2$SiO$_4$ wadsleyite aggregates, a major high pressure phase of the mantle transition zone of the Earth (depth range: 410 -- 520 km), is obtained by properly bridging several scale transition…
Molecular dynamics simulations are performed to investigate the role of a coherent {\Sigma}3 (111) twin boundary on the plastic deformation behavior of Cu nanopillars. Our work reveals that the mechanical response of pillars with and…
A better understanding of the ice-ocean couplings is required to better characterise the hydrosphere of the icy moons. Using global numerical simulations in spherical geometry, we have investigated here the interplay between rotating…
With numerical simulations of the mW model of water, we investigate the energetic stability of crystalline clusters for both Ice I (cubic and hexagonal ice) and for the metastable Ice 0 phase as a function of the cluster size. Under a large…
We study non-equilibrium analogues of surface phase transitions in a minimal model of active particles in contact with a purely repulsive potential barrier that mimics a thin porous membrane. Under conditions of bulk motility-induced phase…
Based on the formula for the number density of vacancies in a solid under the stress or tension, the model of grain boundary diffusion in crystalline solids is developed. We obtain the activation energy of grain boundary diffusion…
We revisit the scaling properties of a model for non-equilibrium wetting [Phys. Rev. Lett. 79, 2710 (1997)], correcting previous estimates of the critical exponents and providing a complete scaling scheme. Moreover, we investigate a special…
We present a phase-field approximation of sharp-interface energies defined on partitions, designed for modeling grain boundaries in polycrystals. The independent variable takes values in the orthogonal group $\mathrm{O}(d)$ modulo a lattice…
Type II Weyl semimetal, a three dimensional gapless topological phase, has drawn enormous interest recently. These topological semimetals enjoy overtilted dispersion and Weyl nodes that separate the particle and hole pocket. Using…
We report a computational discovery of novel grain boundary structures and multiple grain boundary phases in elemental bcc tungsten. While grain boundary structures created by the \gamma-surface method as a union of two perfect half…
We study the evolution of a melting front between the solid and liquid phases of a pure incompressible material where fluid motions are driven by unstable temperature gradients. In a plane layer geometry, this can be seen as classical…
One of the most fundamental and yet elusive collective phases of an interacting electron system is the quantum Wigner crystal (WC), an ordered array of electrons expected to form when the electrons' Coulomb repulsion energy eclipses their…
Using molecular dynamics simulations and first principles calculations, we have studied the structure and mechanical strength of tilt grain boundaries in graphene sheets that arise during CVD growth of graphene on metal substrates.…
Based on a model of the melting of Grain Boundary (GB), we discuss the possibility of the existence of superheated GB state. A Molecular Dynamics simulation presented here shows that the superheated GB state can realized in the high…
By the adoption of a quaternion orientational order parameter to describe solidification, the topological origins of the thermal transport properties of crystalline and non-crystalline solid states are considered herein. Global…
The paper studies the overdamped motion of Brownian particles in a tilted sawtooth potential. The dependencies of the diffusion coefficient and coherence level of Brownian transport on temperature, tilting force, and the shape of the…
Predicting the shape of grain boundaries is essential to control results of the growth of large graphene crystals. A global energy minimum search predicting the most stable final structure contradicts experimental observations. Here we…