Results 1 to 10 of about 18,960 (116)

High-Accuracy Neural Network Interatomic Potential for Silicon Nitride [PDF]

Nanomaterials, 2023
In the field of machine learning (ML) and data science, it is meaningful to use the advantages of ML to create reliable interatomic potentials. Deep potential molecular dynamics (DEEPMD) are one of the most useful methods to create interatomic potentials.
Hui Xu, Zeyuan Li, Zhaofu Zhang, Sheng Liu, Shengnan Shen, Yuzheng Guo   +5 more
doaj   +2 more sources

Machine-learning-based interatomic potentials for advanced manufacturing

International Journal of Mechanical System Dynamics, 2021
This paper summarizes the progress of machine‐learning‐based interatomic potentials and their applications in advanced manufacturing. Interatomic potential is essential for classical molecular dynamics. The advancements made in machine learning (ML) have
Sheng Liu, John Robertson, Yuzheng Guo
exaly   +2 more sources

E(n)-Equivariant cartesian tensor message passing interatomic potential [PDF]

Nature Communications
Machine learning potential (MLP) has been a popular topic in recent years for its capability to replace expensive first-principles calculations in some large systems.
Junjie Wang, Yong Wang, Haoting Zhang, Ziyang Yang, Zhixin Liang, Jiuyang Shi, Hui-Tian Wang, Dingyu Xing, Jian Sun   +8 more
doaj   +2 more sources

Automated discovery of a robust interatomic potential for aluminum [PDF]

Nature Communications, 2021
The accuracy of a machine-learned potential is limited by the quality and diversity of the training dataset. Here the authors propose an active learning approach to automatically construct general purpose machine-learning potentials here demonstrated for
Justin S. Smith, Benjamin Nebgen, Nithin Mathew, Jie Chen, Nicholas Lubbers, Leonid Burakovsky, Sergei Tretiak, Hai Ah Nam, Timothy Germann, Saryu Fensin, Kipton Barros   +10 more
doaj   +2 more sources

Atomic Simulations of U-Mo under Irradiation: A New Angular Dependent Potential

Metals, 2021
Uranium-Molybdenum alloy has been a promising option in the production of metallic nuclear fuels, where the introduction of Molybdenum enhances mechanical properties, corrosion resistance, and dimensional stability of fuel components.
Wenhong Ouyang, Wensheng Lai, Jiahao Li, Jianbo Liu, Baixin Liu   +4 more
doaj   +1 more source

The Effect of Interatomic Potentials on the Nature of Nanohole Propagation in Single-Crystal Nickel: A Molecular Dynamics Simulation Study

Crystals, 2023
Based on a molecular dynamics (MD) simulation, we investigated the nanohole propagation behaviors of single-crystal nickel (Ni) under different styles of Ni–Ni interatomic potentials.
Xinmao Qin, Yilong Liang, Jiabao Gu, Guigui Peng   +3 more
doaj   +1 more source

Effect of Interatomic Potential on Simulation of Fracture Behavior of Cu/Graphene Composite: A Molecular Dynamics Study

Applied Sciences, 2023
Interatomic interaction potentials are compared using a molecular dynamics modeling method to choose the simplest, but most effective, model to describe the interaction of copper nanoparticles and graphene flakes. Three potentials are considered: (1) the
Liliya R. Safina, Elizaveta A. Rozhnova, Ramil T. Murzaev, Julia A. Baimova   +3 more
doaj   +1 more source

An enhanced core–shell interatomic potential for Te–O based oxides

Materials Research Express, 2020
We present a new parametrization of the core–shell Buckingham interatomic potential (IAP) of Te–O oxides which allows to accurately reproduce experimental structural properties of various Te–O based systems including α -, β -, and γ -TeO _2 .
Lyna Torzuoli, Assil Bouzid, Philippe Thomas, Olivier Masson   +3 more
doaj   +1 more source

Thermal transport properties of monolayer GeS and SnS: A comparative study based on machine learning and SW interatomic potential models

AIP Advances, 2022
Phonon transport properties of two-dimensional materials can play a crucial role in the thermal management of low-dimensional electronic devices and thermoelectric applications. In this study, both the empirical Stillinger–Weber (SW) and machine learning
Wentao Li, Chenxiu Yang
doaj   +1 more source

Potentials for Describing Interatomic Interactions in γFe-Mn-C-N System

Metals, 2022
Potentials for describing interatomic interactions in a γFe-Mn-C-N multicomponent system, modified Hadfield steel, where face-centered cubic (f.c.c.) iron is the main component, are proposed.
Bo Lv, Chen Chen, Fucheng Zhang, Gennady M. Poletaev, Roman Y. Rakitin   +4 more
doaj   +1 more source