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Nanoindentation techniques recently developed to measure the mechanical response of crystals under external loading conditions reveal new phenomena upon decreasing sample size below the microscale. At small length scales, material…

Amorphization during severe plastic deformation has been observed in various crystalline materials, yet its underlying mechanisms remain poorly understood. This study introduces a novel phase-field model at the mesoscale, integrating…

From nanoscale devices including sensors, electronics, or biocompatible coatings to macroscale structural, automotive or aerospace components, fundamental understanding of plasticity and fracture can guide the realization of materials that…

Phase transition problems on curved surfaces can lead to a panopticon of fascinating patterns. In this paper we consider finite element approximations of phase field models with a spatially inhomogeneous and anisotropic surface energy…

The precise measurement of mechanical stress at the nanoscale is of fundamental and technological importance. In principle, all six independent variables of the stress tensor, which describe the direction and magnitude of…

The pervasive phenomenon of friction has been studied at the nanoscale by controlled manipulation of single atoms and molecules, which permitted a precise determination of the static friction force necessary to initiate motion. However,…

I discuss the behaviour of Group 1 and 2 elements under pressure, describing crystallography based on diamond anvil pressure cell experiments and electronic structure calculations. In addition to these precise methods, we discuss more…

Even though our theoretical understanding of dendritic solidification is relatively well developed, our current ability to model this process quantitatively remains extremely limited. This is due to the fact that the morphological…

This paper reviews the status of molecular dynamics as a method in describing solid-solid phase transitions, and its relationship to continuum approaches. Simulation work done in NiTi and Zr using first principles and semi-empirical…

Sharp nanoscale tips on metal surfaces of electrodes enhance locally applied electric fields. Strongly enhanced electric fields trigger electron field emission and atom evaporation from the apexes of the nanotips. Combined together, these…

Nanoindentation is a widely used method for sensitive exploration of the mechanical properties of micromechanical systems. We derived an empirical analysis technique to extract stress-strain field gradient and divergence representations…

A numerical model able to simulate solid-state constrained sintering is presented. The model couples an existing kinetic Monte Carlo (kMC) model for free sintering with a finite element model (FEM) for calculating stresses on a…

We consider a multiscale approach based on immersed methods for the efficient computational modeling of tissues composed of an elastic matrix (in two or three-dimensions) and a thin vascular structure (treated as a co-dimension two…

Brownian dynamics of colloidal particles on complex surfaces has found important applications in diverse physical, chemical and biological processes. However, current Brownian dynamics simulation algorithms mostly work for relatively simple…

Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent…

Much scientific and practical interest is currently focused on the atomic-scale mechanical behaviors of metallic nanocrystals with different crystal structures at room temperature, while the high-temperature plastic deformation in tungsten…

This paper reviews the current state-of-the-art in the simulation of the mechanical behavior of polycrystalline materials by means of computational homogenization. The key ingredients of this modelling strategy are presented in detail…

Plastic deformation of most crystalline materials is due to the motion of lattice dislocations. Therefore, the simulation of the interaction and dynamics of these defects has become state-of-the-art method to study work hardening, size…

Traditional laws of friction believe that the friction coefficient of two specific solids takes constant value. However, molecular simulations revealed that the friction coefficient of nanosized asperity depends strongly on contact size and…

The method of molecular dynamics and molecular mechanics has been used to numerically simulate the formation of wrinkle systems during compression of a graphene sheet lying on a flat solid substrate. It is shown that under uniaxial…