Related papers: Rapid Production of Accurate Embedded-Atom Method …
The most critical limitation to the wide-scale use of classical molecular dynamics for alloy design is the availability of suitable interatomic potentials. In this work, we demonstrate a simple procedure to generate a library of accurate…
Developing reliable interatomic potential models with quantified predictive accuracy is crucial for atomistic simulations. Commonly used potentials, such as those constructed through the embedded atom method (EAM), are derived from…
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,…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
The embedded atom method (EAM) potentials are probably the most widely used interatomic potentials for metals and alloys. However, the EAM potentials impose three constraints on elastic constants that are inconsistent with experiments. At a…
The embedded atom method (EAM) is one of the most widely used many-body, short-range potentials in molecular dynamics simulations, particularly for metallic systems. To enhance the efficiency of calculating these short-range interactions,…
A set of Modified Embedded Atom Method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM…
The microstructure of the Ti-Al binary system is an area of great interest as it affects material properties and plasticity. Phase transformations induce microstructural changes; therefore, accurately modeling the phase transformations of…
A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are…
A modification of an embedded-atom method (EAM)-type potential is proposed for a quantitative description of equilibrium and non-equilibrium properties of metal systems within the molecular-dynamics framework. The modification generalizes…
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…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…
Large-scale atomistic simulations rely on interatomic potentials providing an efficient representation of atomic energies and forces. Modern machine-learning (ML) potentials provide the most precise representation compared to electronic…
The modeling of solute chemistry at low-symmetry defects in materials is historically challenging, due to the computation cost required to evaluate thermodynamic properties from first principles. Here, we offer a hybrid multiscale approach…
We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic…
Ni-Mo superalloys have emerged as materials of choice for a diverse array of applications owing to their superior mechanical properties, exceptional corrosion and oxidation resistance, electrocatalytic behavior, and surface stability.…
The parameters of many-body potentials for Co, Nb and Zr metals, based on the embedded-atom method, have been systematically derived. The analytical potential scheme allows us to reproduce correctly the cohesive energies and structural…
Machine-learned interatomic potentials can offer near first-principles accuracy but are computationally expensive, limiting their application to large-scale molecular dynamics simulations. Inspired by quantum mechanics/molecular mechanics…
We developed new modified embedded-atom method (MEAM) interatomic potentials for the Mg-Al alloy system using a first-principles method based on density functional theory (DFT). The materials parameters, such as the cohesive energy,…
While machine learning approaches have been successfully used to represent interatomic potentials, their speed has typically lagged behind conventional formalisms. This is often due to the complexity of the structural fingerprints used to…