Identifying interatomic potentials for the accurate modeling of interfacial segregation and structural transitions
Sign Up to like & getrecommendations! Published in 2018 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2018.02.020
Abstract: Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the important factors that interatomic… read more here.
Keywords: segregation structural; potentials accurate; structural transitions; interatomic potentials ... See more keywords
EAPOTs: An integrated empirical interatomic potential optimization platform for single elemental solids
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.110626
Abstract: Abstract The development of high-fidelity, empirical, interatomic potentials is in high demand since it determines the reliability and quality of atomistic simulations, such as molecular dynamics/statics (MD/MS) and Monte Carlo (MC) simulations; however, it is… read more here.
Keywords: optimization; single elemental; elemental solids; platform ... See more keywords
Prediction of the diffusion characteristics of the V-Cr system by molecular dynamics based on N-body interatomic potentials
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.110648
Abstract: Abstract Molecular dynamics (MD) is a promising method for predicting the diffusion characteristics of materials. However, the reliability of MD simulation results is largely determined by the technique of their interpretation and the interatomic potentials… read more here.
Keywords: system; agreement; diffusion; molecular dynamics ... See more keywords
A systematic study on the MEAM interatomic potentials of the transition metal nitrides TMNs (TM=Ti, V, Cr, Fe) binary systems
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2019.07.114
Abstract: Abstract The second nearest-neighbor modified embedded-atom method (2NN MEAM) interatomic potentials for the transition metal nitrides TMNs (TM = Ti, V, Cr, Fe) binary systems have been developed according to a new regulation. The obtained potentials can… read more here.
Keywords: potentials transition; transition metal; meam interatomic; interatomic potentials ... See more keywords
New interatomic potentials of W, Re and W-Re alloy for radiation defects
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Nuclear Materials"
DOI: 10.1016/j.jnucmat.2018.01.059
Abstract: Abstract Tungsten (W) and W-based alloys have been considered as promising candidates for plasma-facing materials (PFMs) in future fusion reactors. The formation of rhenium (Re)-rich clusters and intermetallic phases due to high energy neutron irradiation… read more here.
Keywords: radiation defects; new interatomic; energy; potentials alloy ... See more keywords
Improving accuracy of interatomic potentials: more physics or more data? A case study of silica
Sign Up to like & getrecommendations! Published in 2019 at "Materials Today Communications"
DOI: 10.1016/j.mtcomm.2018.11.008
Abstract: Abstract In this paper we test two strategies to improving the accuracy of machine-learning potentials, namely adding more fitting parameters thus making use of large volumes of available quantum-mechanical data, and adding a charge-equilibration model… read more here.
Keywords: physics; potentials physics; improving accuracy; accuracy ... See more keywords
Aerothermodynamics of a sphere in a monatomic gas based on ab initio interatomic potentials over a wide range of gas rarefaction: subsonic flows
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Fluid Mechanics"
DOI: 10.1017/jfm.2024.1036
Abstract: Abstract Aerothermodynamic characteristics of a sphere in a subsonic flow are calculated over a broad range of gas rarefaction by the direct simulation Monte Carlo method based on ab initio interatomic potentials and Cercignani–Lampis surface… read more here.
Keywords: gas rarefaction; initio interatomic; based initio; interatomic potentials ... See more keywords
k-Means Clustering in Fingerprint-Based Configuration Selection for Fitting Interatomic Potentials.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.4c01225
Abstract: In this study, we present a method for selecting an arbitrary number of distinct configurations from a larger data set by applying k-means clustering to atomistic configuration fingerprints based on the CrystalNN model and radial… read more here.
Keywords: configuration; means clustering; interatomic potentials; clustering fingerprint ... See more keywords
Evaluating Machine Learning Interatomic Potentials for Accurate and Scalable Modeling of Organometallic Precursors.
Sign Up to like & getrecommendations! Published in 2025 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.5c09107
Abstract: Accurate modeling of organometallic precursors is essential for developing atomic layer deposition (ALD) processes that are required for fabricating high-performance thin films. The melting point of these precursors is often challenging to measure experimentally due… read more here.
Keywords: learning interatomic; interatomic potentials; machine learning; modeling organometallic ... See more keywords
Universal Interatomic Potentials with DFT for Understanding Orbital Localization in Polydimethylsiloxane-Amorphous Silica Nanocomposites
Sign Up to like & getrecommendations! Published in 2025 at "ACS Omega"
DOI: 10.1021/acsomega.5c09273
Abstract: To investigate molecular orbital localization in polydimethylsiloxane (PDMS) amorphous silica nanocomposites, an approach that integrates first-principles with data-driven methods is introduced: Integrated Modeling and Prediction using Ab initio and Combined Trained potentials for orbital localization… read more here.
Keywords: localization polydimethylsiloxane; silica nanocomposites; interatomic potentials; amorphous silica ... See more keywords
Interpolation and differentiation of alchemical degrees of freedom in machine learning interatomic potentials
Sign Up to like & getrecommendations! Published in 2024 at "Nature Communications"
DOI: 10.1038/s41467-025-59543-2
Abstract: Machine learning interatomic potentials (MLIPs) have become a workhorse of modern atomistic simulations, and recently published universal MLIPs, pre-trained on large datasets, have demonstrated remarkable accuracy and generalizability. However, the computational cost of MLIPs limits… read more here.
Keywords: learning interatomic; interatomic potentials; alchemical degrees; degrees freedom ... See more keywords