相关论文: Multi-scale modelling to estimate spall parameters…
Aligning theoretical atomistic structural models of materials with available experimental data presents a significant challenge for disordered systems. The configurational space to navigate is vast, and faithful realizations require large…
Predicting atomic-scale crack propagation in aluminum nitride (AlN) is critical for semiconductor reliability but remains prohibitively expensive via molecular dynamics (MD). We develop a diffusion-based generative machine learning model to…
Machine Learning (ML) potentials such as Gaussian Approximation Potential (GAP) have demonstrated impressive capabilities in mapping structure to properties across diverse systems. Here, we introduce a GAP model for low-dimensional Ni…
As circuitry approaches single nanometer length scales, it is important to predict the stability of metals at these scales. The behavior of metals at larger scales can be predicted based on the behavior of dislocations, but it is unclear if…
Motivated by the recent development of quantitative structure-activity relationship (QSAR) methods in the area of nanotoxicology, we proposed an approach to develop additional descriptors based on results of first principles calculations.…
In this work, a combined modelling approach for crack propagation in defective graphene is presented. Molecular dynamics (MD) simulations are used to obtain material parameters (Young's modulus and Poisson ratio) and to determine the energy…
Molecular dynamic (MD) simulations are applied to investigate the dependency of the kinetic friction coefficient on the temperature at the nano-scale. The system is comprised of an aluminum spherical particle consisting of 32000 atoms in an…
Molecular dynamics simulations were used to quantify mechanically-induced structural evolution in nanocrystalline Al with an average grain size of 5 nm. A polycrystalline sample was cyclically strained at different temperatures, while a…
Linear and nonlinear dissipative structures emerge in the irradiated single and multi walled carbon nano-tubes in the form of collision cascades and thermal spikes. These are diagnosed by the information theoretic tools of fractal dimension…
Understanding intrusion and extrusion in nanoporous materials is a challenging multiscale problem of utmost importance for applications ranging from energy storage and dissipation to water desalination and hydrophobic gating in ion…
Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline…
The process of fracture in ductile metals involves the nucleation, growth, and linking of voids. This process takes place both at the low rates involved in typical engineering applications and at the high rates associated with dynamic…
This study presents the formulation, the numerical solution, and the validation of a theoretical framework based on the concept of variable-order mechanics and capable of modeling dynamic fracture in brittle and quasi-brittle solids. More…
Direct observations of the surface and shape of model nano-colloidal gels associated with measurements of the spatial distribution of water content during drying show that air starts to significantly penetrate the sample when the material…
Nanoparticles in microscopy images are usually analyzed qualitatively or manually and there is a need for autonomous quantitative analysis of these objects. In this paper, we present a physics-based computational model for accurate…
State-of-the-art models for aerosol particle nucleation and growth from a cooling vapor primarily use a nodal method to numerically solve particle growth kinetics. In this method, particles that are smaller than the critical size are…
Ductile fracture through void growth and coalescence depends significantly on the plastic anisotropy of the material and on void size, as shown by experiments and/or numerical simulations through several studies. Macroscopic (homogenized)…
The response of metals and their microstructures under extreme dynamic conditions can be markedly different from that under quasistatic conditions. Traditionally, high strain rates and shock stresses are measured using cumbersome and…
Silver nanocrystals have been prepared by reacting silver nitrate with ascorbic acid in aqueous solution containing a low concentration of a commercial polynaphtalene sulphonate polymer (Daxad 19). Various crystalline morphologies have been…
The mechanism of ballas like nano crystalline diamond formation (NCD) still remains elusive, and this work attempts to analyze its formation in the framework of activation energy ($E_\text{a}$) of NCD films grown from…