Related papers: An embedded-atom method model for liquid Co, Nb, Z…
Understanding the physical origin of deformation mechanisms in random alloys requires an understanding of their average behavior and, equally important, the role of local fluctuations around the average. Material properties of random alloys…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
We present a second-nearest-neighbor Modified Embedded Atom Method (2NN--MEAM) potential for Scandium (Sc) and Aluminum-Scandium (Al--Sc) alloys that unifies cohesive, thermodynamic, and solidification behavior within a single transferable…
Developing data-driven machine-learning interatomic potentials for materials containing many elements becomes increasingly challenging due to the vast configuration space that must be sampled by the training data. We study the learning…
We utilize the many-body potentials developed by Sutton and Chen(1990) within the context of the tight-binding approach to study the bulk properties of metals and metal alloys in molecular dynamics (MD) simulations. In the simulations of…
We develop a set of machine-learning interatomic potentials for elemental V, Nb, Mo, Ta, and W using the Gaussian approximation potential framework. The potentials show good accuracy and transferability for elastic, thermal, liquid, defect,…
We develop a new approach to determining LJ-EAM potentials for alloys and use these to determine the solid-liquid phase diagrams for binary metallic alloys using Kofke's Gibbs-Duhem integration technique combined with semigrand canonical…
In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of four different embedded-atom type potential models of iron is compared. The calculations were done by the nested…
Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…
A critical limitation to the wide-scale use of classical molecular dynamics for alloy design is the limited availability of suitable interatomic potentials. Here, we introduce the Rapid Alloy Method for Producing Accurate General Empirical…
Traditionally, alloying and thermal treatment are considered as the main tools for design of new materials. Application of first-principles simulations can significantly accelerate the process of materials design, however, to account for…
Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformations remains difficult. We present error metrics and…
A first principles study of the dynamics of $^6$Li($^{2}$S) + $^6$Li$^{174}$Yb($^2\Sigma^+$)$ \to ^6$Li$_2(^1\Sigma^+$) + $^{174}$Yb($^1$S) reaction is presented at cold and ultracold temperatures. The computations involve determination and…
In recent years, efficient inter-atomic potentials approaching the accuracy of density functional theory (DFT) calculations have been developed using rigorous atomic descriptors satisfying strict invariances, for example, to translation,…
By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex…
Interatomic potentials have been widely used in atomistic simulations such as molecular dynamics. Recently, frameworks to construct accurate interatomic potentials that combine a systematic set of density functional theory (DFT)…
The universal generalising approach for non-isothermal behaviour of different alloys has been provided together with the novel deformation modelling. Strong correlation between the model approach and experimental results is shown that…
A method for the calculation of elastic constants in the NVT ensamble, using molecular dynamics (MD) simulation with a realistic many-body embedded-atom-model (EAM) potential, is studied in detail. It is shown that in such NVT MD…
New refractory alloys are being continuously designed and characterised for applications requiring good high-temperature mechanical properties and stability. Computational design from atomistic simulations is limited by interatomic…
We present an extension to the iterative Boltzmann inversion method to generate coarse-grained models with three-body intramolecular potentials that can reproduce correlations in structural distribution functions. The coarse-grained…