CT-MEAM interatomic potential of the Li-Ni-O ternary system for Li-ion battery cathode materials
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2016.10.030
Abstract: Abstract Conventional interatomic potential methods for Li-ion battery cathode materials normally use fixed-charge models, which are not accurate enough to model the dynamical oxidation state change of transition metals during electrochemical reactions. In order to… read more here.
Keywords: ion battery; cathode materials; battery cathode; interatomic potential ... See more keywords
An embedded atom method interatomic potential for the zirconium-iron system
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.02.028
Abstract: Abstract We present a new interatomic potential suitable for molecular dynamics and Monte Carlo simulations of crystalline Zr-Fe alloys, specialized for the Zr rich side of the phase diagram. To provide input data for developing… read more here.
Keywords: embedded atom; potential zirconium; method interatomic; method ... See more keywords
Atomistic simulation of Si-Au melt crystallization with novel interatomic potential
Sign Up to like & getrecommendations! Published in 2018 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.09.054
Abstract: Abstract In this work we studied crystallization of the liquid Si-Au system at rapid cooling. For this purpose we performed atomistic simulation with novel interatomic potential. Results of the simulations showed that crystallization proceeds in… read more here.
Keywords: atomistic simulation; simulation melt; crystallization; interatomic potential ... See more keywords
An interatomic potential for simulation of defects and phase change of zirconium
Sign Up to like & getrecommendations! Published in 2018 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2018.01.049
Abstract: Abstract We introduce a long-range interaction analytical embedded atom method (namely la-EAM) interatomic potential, which has been developed by fitting the lattice constants, cohesive energy, mono-vacancy formation energy and elastic constants of α-Zirconium. We validate… read more here.
Keywords: interatomic potential; energy; potential simulation; zirconium ... See more keywords
Thermal conductivity of single-layer MoS2(1−x)Se2x alloys from molecular dynamics simulations with a machine-learning-based interatomic potential
Sign Up to like & getrecommendations! Published in 2019 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2019.04.025
Abstract: Abstract Single-layer transition metal dichalcogenides (TMDs) and their alloys have attracted intensive attention due to their potential in optoelectronics and energy conversion. Understanding the thermal transport in these two-dimensional materials is crucial for designing reliable… read more here.
Keywords: interatomic potential; mos2; molecular dynamics; thermal conductivity ... See more keywords
An interatomic potential for accurately describing the atomic-scale deformation behaviors of Ti2AlC crystal
Sign Up to like & getrecommendations! Published in 2020 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2020.109757
Abstract: Abstract In this research work, a Ti-Al-C interatomic potential for accurately predicting the atomic-scale deformation behaviors for Ti2AlC crystal has been developed under the framework of 2NN MEAM formalism. It is found that the developed… read more here.
Keywords: ti2alc crystal; deformation; atomic scale; scale deformation ... See more keywords
Development of an interatomic potential for Fe-He by neural network
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.110549
Abstract: Abstract Ferritic steel is a widely used structural material for both nuclear fusion and advanced fission reactors, yet the presence of helium degrades the mechanical properties of materials. Molecular dynamics (MD) simulation is a commonly… read more here.
Keywords: interatomic potential; neural network; helium; development interatomic ... See more keywords
Optimized interatomic potential for atomistic simulation of Zr-Nb alloy
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.110581
Abstract: Abstract We present a new classical interatomic potential for a study of the binary Zr-Nb system, taking into account a wide range of the components concentrations. The potential was developed by virtue of the force-matching… read more here.
Keywords: atomistic simulation; interatomic potential; optimized interatomic; potential atomistic ... See more keywords
Development of a plasticity-oriented interatomic potential for CrFeMnNi high entropy alloys
Sign Up to like & getrecommendations! Published in 2022 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.111165
Abstract: An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed potential for CrFeNi ternary alloys. The parameters to develop… read more here.
Keywords: development plasticity; crfemnni; interatomic potential; oriented interatomic ... See more keywords
Applying a new interatomic potential for the simulation of monoclinic and triclinic Li4SiO4
Sign Up to like & getrecommendations! Published in 2018 at "Materials Chemistry and Physics"
DOI: 10.1016/j.matchemphys.2018.03.073
Abstract: Abstract An interatomic pair potential has been constructed for the simulation of α-Li4SiO4 (monoclinic phase) and γ-Li4SiO4 (triclinic phase). The potential parameters are fitted by the structure information and elastic constants. Applying this potential, the… read more here.
Keywords: new interatomic; applying new; potential simulation; simulation ... See more keywords
Unifying the Description of Hydrocarbons and Hydrogenated Carbon Materials with a Chemically Reactive Machine Learning Interatomic Potential
Sign Up to like & getrecommendations! Published in 2024 at "Chemistry of Materials"
DOI: 10.1021/acs.chemmater.4c02905
Abstract: We present a general-purpose machine learning (ML) interatomic potential for carbon and hydrogen which is capable of simulating various materials and molecules composed of these elements. This ML interatomic potential is trained using the Gaussian… read more here.
Keywords: chemistry; carbon; machine learning; interatomic potential ... See more keywords