Related papers: A Modified Embedded Atom Method (MEAM) Interatomic…
We report a molecular dynamics simulation of melting of tungsten (W) nanoparticles. The modified embedded atom method (MEAM) interatomic potentials are used to describe the interaction between tungsten atoms. The melting temperature of…
The unique properties exhibited in immiscible metals, such as excellent strength, hardness, and radiation-damage tolerance, have stimulated the interest of many researchers. As a typical immiscible metal system, the Cu-W nano-multilayers…
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 this work, molecular mechanics simulations were performed using a modified embedded-atom method (MEAM) potential to generate the stress-strain responses of a series of n-alkane molecules from ethane (C$_2$H$_6$) to undecane…
Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
The validation of embedded atom models (EAM) for modelling nanoalloys requires to verify both a faithful description of the individual phases and a convincing scheme for the mixed interactions. In this work, we present a systematic…
We develop a machine-learned interatomic potential for AlCrCuFeNi high-entropy alloys (HEA) using a diverse set of structures from density functional theory calculated including magnetic effects. The potential is based on the…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
Machine learning interatomic potentials (MLIPs) based on a large dataset obtained by density functional theory (DFT) calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of…
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,…
Materials used in commercial D-T fusion reactors will be exposed to irradiation and a mixture of helium and hydrogen plasma. Modeling the microstructural evolution of such materials requires the use of large-scale molecular dynamics…
We present a general-purpose parameterization of the atomic cluster expansion (ACE) for magnesium. The ACE shows outstanding transferability over a broad range of atomic environments and captures physical properties of bulk as well as…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
Large-scale computer simulations of chemical atoms are used in a wide range of applications, including batteries, drugs, and more. However, there is a problem with efficiency as it takes a long time due to the large amount of calculation.…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
We develop a method to fit high-temperature Gibbs free energy data for the development of interatomic potentials for atomic systems. The approach is based on Hamiltonian thermodynamic integration, enabling the identification of suitable…
Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…