Related papers: Multi-scale modelling to estimate spall parameters…
We address the prediction of ductile damage and material anisotropy accumulated during plastic deformation of metals. A new model of phenomenological metal plasticity is proposed which is suitable for applications involving large…
Here we propose an NPT metadynamics simulation scheme for pressure-induced structural phase transitions, using coordination number and volume as collective variables, and apply it to the reconstructive structural transformation $B1$-$B2$ in…
Atomic structures of nanomaterials are inherently dynamic, continuously reshaped through interactions with chemical species and external stimuli. Such dynamics are further amplified as the size and dimensionality of nanomaterials are…
This work presents a finite element method for simulating dynamic processes that involve the coupled evolution of dislocation motion and crack propagation. The method numerically solves the Concurrent Atomistic-Continuum (CAC) formulation…
Micro and nanoscale materials have remarkable mechanical properties, such as enhanced strength and toughness, but usually display sample-to-sample fluctuations and non-trivial size effects, a nuisance for engineering applications and an…
Many geo-engineering applications, e.g., enhanced geothermal systems, rely on hydraulic fracturing to enhance the permeability of natural formations and allow for sufficient fluid circulation. Over the past few decades, the phase-field…
Mass parameters for collective variables of a dinuclear system and strongly deformed mononucleus are microscopically formulated with the linear response theory making use of the width of single particle states and the…
In this work, we study the damage in crystalline molybdenum material samples due to neutron bombardment in a primary knock-on atom range of 0.5-10 keV at room temperature. We perform machine learned molecular dynamics (MD) simulations with…
Predicting the spatial configuration of gas molecules in nanopores of shale formations is crucial for fluid flow forecasting and hydrocarbon reserves estimation. The key challenge in these tight formations is that the majority of the pore…
Mechanical deformation of nanopillars displays features that are distinctly different from the bulk behavior of single crystals: Yield strength increases with decreasing size and plastic deformation comes together with strain bursts or/and…
Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…
A variety of studies have modeled the physics of material deformation and damage as examples of generalized phase transitions, involving either critical phenomena or spinodal nucleation. Here we study a model for frictional sliding with…
We show how standard Metadynamics coupled with classical Molecular Dynamics can be successfully ap- plied to sample the configurational and free energy space of metallic and bimetallic nanopclusters via the implementation of collective…
Fracture in aluminum alloys with precipitates involves at least two mechanisms, namely, ductile fracture of the aluminum-rich matrix and brittle fracture of the precipitates. In this work, a coupled crystal plasticity-phase field model for…
Nuclear liquid-gas phase transitions are investigated in the framework of static antisymmetrized molecular dynamics (static AMD) model under either a constant volume or a constant pressure. A deuteron quadrupole momentum fluctuation…
We aim to investigate relationships between select processing parameters or inputs (composition, temperature, annealing time) and two structural parameters, specifically, the mean radius and volume fraction of the Fe$_3$Si nanocrystals. To…
The thermodynamics and kinetics of crystallization of nanoparticles, as opposed to bulk phases, may be influenced by surface and size effects. We investigate the importance of such factors in the crystallization process of gold, silver, and…
Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying atomic structure evolution, structural deformation, phase transitions, recrystallization as well as electron emission…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
This work attempts to overcome the existing inconsistencies in modelling decay of fissile nucleus by inclusion of important physical effects in the model and through a systematic analysis of a large set of data over a wide range of CN mass…