Related papers: Void Growth in BCC Metals Simulated with Molecular…
Generally displacement fields in the vicinity of voids were determined by the equations of theory of elasticity. Such a description has its disadvantages as it does not take into account the discrete atomic structure of materials and it…
We present a dynamical model of crystal growth, in which it is possible to reliably achieve asymmetric products, beginning from symmetric initial conditions and growing within an isotropic environment. The asymmetric growth is the result of…
The newly developed "void expansion method" allows for an efficient generation of porous packings of spherical particles over a wide range of volume fractions using the discrete element method. Particles are randomly placed under addition…
Plasticity in body-centered cubic (BCC) nanocrystals is often associated with twin nucleation phenomena under extreme loading conditions. Here, we reveal unconventional twinning pathways that operate at the intersection of crystal…
Transition metal dichalcogenides exhibit a wide range of semiconducting, metallic, correlated, and topological electronic states that arise from strong coupling between lattice structure, dimensionality, and electronic degrees of freedom.…
By using a phase-field crystal (PFC) model, the liquid-crystal growth of the plastic triangular phase is simulated with emphasis on crystal shape and topological defect formation. The equilibrium shape of a plastic triangular crystal (PTC)…
We study a random circuit model of constrained fracton dynamics, in which particles on a one-dimensional lattice undergo random local motion subject to both charge and dipole moment conservation. The configuration space of this system…
We present a multi-scale formalism that accounts for the formation of nano-scale bubbles/cavities owing to a burst of water molecules after the passage of high energy charged particles that leads to the formation of hot non-ionizing…
Results for the kinetics of vapor-liquid transitions, following temperature quenches with different densities, are presented from the molecular dynamics simulations of a Lennard-Jones system. For critical density, bicontinuous liquid and…
The melting and crystallization of Al50Ni50} are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the particles. Systems in a slab geometry are…
Use of amorphous silicon ($a$-Si) and hydrogenated amorphous silicon ($a$-Si:H) in photovoltaics has been limited by light-induced degradation (the Staebler-Wronski effect) and low hole mobilities, and voids have been implicated in both…
In this study, we address damage initiation and micro-crack formation in ductile failure of polycrystalline metals. We show how our recently published thermodynamic framework for ductile phase-field fracture of single crystals can be…
Screw dislocations in bcc metals display non-planar cores at zero temperature which result in high lattice friction and thermally activated strain rate behavior. In bcc W, electronic structure molecular statics calculations reveal a…
Transition metal halides can host a large variety of novel phenomena, such as magnetism in the monolayer limit, quantum spin liquid and spiral spin liquid states, and topological magnons and phonons. Sizeable high quality single crystals…
Phase-Field Crystal (PFC) models are able to resolve atomic length scale features of materials during temporal evolution over diffusive time scales. Traditional PFC models contain solid and liquid phases, however many important materials…
The peculiarities of thermal expansion of $bcc$ and $fcc$ zirconium films with (100) and (110) crystallographic orientations are studied at a constant zero pressure by the molecular dynamics (MD) method with a many-body interatomic…
This paper presents a framework for modeling failure in quasi-brittle geomaterials under different loading conditions. A micromechanics-based model is proposed in which the field variables are linked to physical mechanisms at the microcrack…
In impermeable media, a hydraulic fracture can continue to expand even without additional fluid injection if its volume exceeds the limiting volume of a hydrostatically loaded radial fracture. This limit depends on the mechanical properties…
Coalescence of voids by internal necking is in most cases the last microscopic event related to ductile fracture and corresponds to a localized plastic flow between adjacent voids. Macroscopic load associated to the onset of coalescence is…
The occurrence of bcc-fcc ($\alpha$-$\gamma$) and fcc-bcc ($\gamma$-$\delta$) phase transitions in magnetic iron stems from the interplay between magnetic excitations and lattice vibrations. However, this fact has never been proven by a…