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We elaborate the recently introduced theory of flow stress, including yield strength, in polycrystalline materials under quasi-static plastic deformations, thereby extending the case of single-mode aggregates to multimodal ones in the…
The mechanical response of a wet granular layer to imposed shear is studied experimentally at low applied normal stress. The granular material is immersed in water and the shear is applied by sliding a plate resting on the upper surface of…
The significant discrepancy between first-principles calculations and experimental analyses for the relaxation of the (001) surface of rhodium has been a puzzle for some years. In this paper we present density functional theory calculations…
A systematic study of the sensitivities of simulation input on the computed stress distributions in two-phase microstructures is presented. The study supports a related investigation of the initiation and propagation of yielding in duplex…
The influence of static stress and alternating loading direction on the potential energy and mechanical properties of amorphous alloys is investigated using molecular dynamics simulations. The model glass is represented via a binary mixture…
We investigate two destabilization mechanisms for elastic polymer films and put them into a general framework: first, instabilities due to in-plane stress and second due to an externally applied electric field normal to the film's free…
The mass (volume and areal densities) versus velocity as well as the size versus velocity distributions of a shock-induced cloud of particles are investigated using large scale molecular dynamics (MD) simulations. A generic 3D tin crystal…
The importance of many-body dispersion effects in layered materials subjected to high external loads is evaluated. State-of-the-art many-body dispersion density functional theory calculations performed for graphite, hexagonal boron nitride,…
A combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…
Chemical waves of CO oxidation on platinum surfaces exhibit complex spatio-temporal self-oscillations, yet the local electronic mechanisms driving their propagation remain poorly understood under operando conditions. In this work, we…
We investigated the impact of surface oxygen on the ion yield for He$^+$ ions scattered from different single crystalline surfaces in low-energy ion scattering. Initially clean Al(111) and Ta(111) were exposed to molecular oxygen and ion…
Numerous models have been developed in the literature to simulate the thermomechanical behavior of amorphous polymer at large strain. These models generally show a good agreement with experimental results when the material is submitted to…
The distribution of local residual stresses (threshold to instability) that controls the statistical properties of plastic flow in athermal amorphous solids is examined with an atomistic simulation technique. For quiescent configurations,…
Spreading uniform and dense layers is of paramount importance to creating high-quality components using powder bed additive manufacturing (AM). Blade-like tools are often employed for spreading powder metal feedstocks, especially in laser…
In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…
We present a computational framework for the simulations of powder-bed fusion of metallic alloys, which combines: (1) CalPhaD calculations of temperature-dependent alloy properties and phase diagrams, (2) macroscale finite element (FE)…
The effect of periodic shear on strain localization in disordered solids is investigated using molecular dynamics simulations. We consider a binary mixture of one million atoms annealed to a low temperature with different cooling rates and…
Phase field model (PFM) is an efficient fracture modeling method and has high potential for hydraulic fracturing (HF). However, the current PFMs in HF do not consider well the effect of in-situ stress field and the numerical examples of…
The melting of ultrathin lubricant film by friction between atomically flat surfaces is studied. The additive noises of the elastic shear stress and strain, and the temperature are introduced for building a phase diagram with the domains of…
In this paper, two kinds of ultrasonic radiation rod with surface treatment (ion nitriding and vacuum carburizing) are selected to carry out finite element analysis on ultrasonic vibration system and casting system, and explore the…