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Constitutive modeling lies at the core of mechanics, allowing us to map strains onto stresses for a material in a given mechanical setting. Historically, researchers relied on phenomenological modeling where simple mathematical…
Inelastic mechanical responses in solids, such as plasticity, damage and crack initiation, are typically modeled in constitutive ways that display microstructural and loading dependence. Nevertheless, {linear} elasticity at infinitesimal…
Predicting the behaviour of complex systems is one of the main goals of science. An important example is plastic deformation of micron-scale crystals, a process mediated by collective dynamics of dislocations, manifested as broadly…
The kinetics and thermodynamics of structural transformations under pressure depend strongly on particle size due to the influence of surface free energy. By suitable design of surface structure, composition, and passivation it is possible,…
Nonlinear elastic metamaterials are known to support a variety of dynamic phenomena that enhance our capacity to manipulate elastic waves. Since these properties stem from complex, subwavelength geometry, full-scale dynamic simulations are…
In this paper we have explored computationally the solidification process of large nickel clusters. This process has the characteristic features of the first order phase transition occurring in a finite system. The focus of our research is…
Lamellar or smectic phases often have an intricate intralamellar structure that remains scarcely understood from a microscopic viewpoint. In this work, we use molecular dynamics simulations to study the effect of volume exclusion and…
Deformations of conventional solids are described via elasticity, a classical field theory whose form is constrained by translational and rotational symmetries. However, flexible metamaterials often contain an additional approximate…
Self-positioned nanomembranes such as rolled-up tubes and wrinkled thin films have been potential systems for a variety of applications and basic studies on elastic properties of nanometer-thick systems. Although there is a clear driving…
Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…
Fluctuations of the instantaneous local Lagrangian strain $\epsilon_{ij}(\bf{r},t)$, measured with respect to a static ``reference'' lattice, are used to obtain accurate estimates of the elastic constants of model solids from atomistic…
We study an atomistic model that describes the microscopic formation of material voids inside elastically stressed solids under an additional curvature regularization at the discrete level. Using a discrete-to-continuum analysis, by means…
A general procedure to investigate the elastic response and calculate the elastic constants of stressed and unstressed materials through continuum field modeling, particularly the phase field crystal (PFC) models, is presented. It is found…
In the present work, a machine learning based constitutive model for electro-mechanically coupled material behavior at finite deformations is proposed. Using different sets of invariants as inputs, an internal energy density is formulated…
Nanoscale molecular transport plays a crucial role in regulating mass diffusion and responsiveness in condensed matter systems. In soft porous crystals, in particular, adsorption of guest molecules induces host framework deformation and…
In this paper, we discuss the dynamic modeling of fluid-filled straw-like elements consisting of serially interconnected elastic frusta with both axisymmetric and antisymmetric degrees of freedom, assuming planar motion. Under appropriate…
We review the recent literature on the simulation of the structure and deformation of amorphous glasses, including oxide and metallic glasses. We consider simulations at different length and time scales. At the nanometer scale, we review…
Scientific computing for large deformation of elastic-plastic solids is critical for numerous real-world applications. Classical numerical solvers rely primarily on local discrete linear approximation and are constrained by an inherent…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
Continuum models of plasticity fail to capture the richness of microstructural evolution because the continuum is a homogeneous construction. The present study shows that an alternative way is available at the mesoscale in the form of truly…