相关论文: A new constitutive model for tetragonal energetic …
We combine an analytically solvable mean-field elasto-plastic model with molecular dynamics simulations of a generic glass-former to demonstrate that, depending on their preparation protocol, amorphous materials can yield in two…
Physical experiments can characterize the elastic response of granular materials in terms of macroscopic state-variables, namely volume (packing) fraction and stress, while the microstructure is not accessible and thus neglected. Here, by…
Charged colloidal crystals exhibit a subtle interplay between electrostatic screening and elastic deformation. In an anisotropic elastic medium the coupling between dilation and the local ionic environment becomes direction dependent,…
Normal mode analysis offers an efficient way of modeling the conformational flexibility of protein structures. Simple models defined by contact topology, known as elastic network models, have been used to model a variety of systems, but the…
The microscopic model of semi-crystalline polymer in high-elastic state is proposed. The model is based on the assumption that, below the melting temperature, the semi-crystalline polymer comprises crystal nuclei connected by stretched…
The influence of the microstructure of a polycrystalline material on its macroscopic deformation response is still one of the major problems in materials engineering. For materials characterized by elastic-plastic deformation responses,…
The constitutive relation of the quasi-static deformation on two dimensional packed samples of polygons is calculated using molecular dynamic simulations. The stress values at which the system remains stable are bounded by a failure…
The low temperature acoustic and thermal properties of amorphous, glassy materials are remarkably similar. All these properties are described theoretically with reasonable quantitative accuracy by assuming that the amorphous solid contains…
In the present paper a plastic-damage model for concrete is discussed. Based on the fact that for isotropic materials the elastic trial stress and the projected plastic stress states have the same eigenvec-tors, the loading surface is…
Anisotropic core-shell model of a nano-grained polycrystal, proposed recently for nanocrystalline copper, is applied to estimate elastic effective properties for a set of crystals of cubic symmetry. Materials selected for analysis differ in…
A single-crystal gradient plasticity model is presented that includes a power-law type defect energy depending on the gradient of an equivalent plastic strain. Numerical regularization for the case of vanishing gradients is employed in the…
Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…
In this paper, we present an experimental study on plastic deformation and damage of polycrystalline pure Ti, as well as modeling of the observed behavior. From the mechanical characterization data, it can be concluded that the material…
In this paper we derive a novel fourth order gauge-invariant phenomenological model of infinitesimal rate-independent gradient plasticity with isotropic hardening and Kr\"oner's incompatibility tensor $inc(\epsilon_p):= Curl[(Curl…
We present a method based on the Gruneisen formalism to calculate the thermal expansion coefficient (TEC) tensor that is applicable to any crystal system, where the number of phonon calculations associated with different deformations scales…
We investigate mathematical properties of the system of nonlinear partial differential equations that describe, under certain simplifying assumptions, evolutionary processes in water-saturated granular materials. The unconsolidated solid…
We apply an alloying strategy to single-layer PtN$_2$ and PtP$_2$, aiming to obtain a single-layer Pt-P-N alloy with a relatively low formation energy with reference to its bulk structure. We perform structure search based on a…
The elastic properties of a material with spherical voids of equal volume are analysed using a new model, with particular attention paid to the hexagonal close-packed and the face-centred cubic arrangement of voids. Void fractions well…
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…
We use large scale molecular dynamics (MD) simulations to determine the tensile yield mechanism of orthorhombic polyethylene (PE) crystals with finite chains spanning $10^2-10^4$ carbons in length. We find the yield stress $\sigma_y$…