Cover Image

A general-purpose neural network potential for Ti-Al-Nb alloys towards large-scale molecular dynamics with ab initio accuracy

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Zhao, Zhiqiang, Guo, Wanlin, Zhang, Zhuhua
Format:	Preprint
Published:	2024
Subjects:	Materials Science Computational Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Trillion-atom molecular dynamics simulations with ab initio accuracy
by: Suo, Pengfei, et al.
Published: (2026)

Dual Role of Nb in Defect-Mediated Strength and Ductility of γ-TiAl Alloys
by: Zhao, Zhiqiang, et al.
Published: (2025)

Impact of local structure on melt dynamics in Cu-Ti alloys: Insights from ab-initio molecular dynamics simulations
by: Kreuzer, Lucas P., et al.
Published: (2024)

Intrinsic ductility enhancement in Mg alloys elucidated via large-scale ab-initio calculations
by: Das, Sambit, et al.
Published: (2026)

General-purpose machine-learned potential for 16 elemental metals and their alloys
by: Song, Keke, et al.
Published: (2023)

Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with $ab$ $initio$ accuracy
by: Gu, Qiangqiang, et al.
Published: (2023)

Spin-split collinear antiferromagnets: a large-scale ab-initio study
by: Guo, Yaqian, et al.
Published: (2022)

Automated atomistic simulations of dissociated dislocations with ab initio accuracy
by: Mismetti, Laura, et al.
Published: (2023)

Effect of alloying additions on the lattice ordering of Ti$_2$AlNb intermetallic
by: Chirumamilla, Adilakshmi, et al.
Published: (2025)

Thermal conductivity of Li$_3$PS$_4$ solid electrolytes with ab initio accuracy
by: Tisi, Davide, et al.
Published: (2024)

Ab-initio investigations of novel potential all-d metal Heusler alloys Co$_2$MnNb
by: Kumar, Sumit, et al.
Published: (2024)

Nano-size nature of the $α$-FAPbI$_3$ by means of large-scale ab initio simulations
by: Carnevali, Virginia, et al.
Published: (2024)

Machine learning interatomic potential for the low-modulus Ti-Nb-Zr alloys in the vicinity of dynamical instability
by: Mukhamedov, Boburjon, et al.
Published: (2024)

Accurate ab initio modeling of solid solution strengthening in high entropy alloys
by: Moitzi, Franco, et al.
Published: (2022)

The effect of Nb and O on the martensitic transformation in the Ti-Nb-O alloys
by: Šalata, Kristián, et al.
Published: (2026)

Composition-dependent ultrafast luminescence in Cu-Ni alloys: Combined experimental and ab initio study
by: Suemoto, Tohru, et al.
Published: (2025)

A high-efficiency neuroevolution potential for tobermorite and calcium silicate hydrate systems with ab initio accuracy
by: Xu, Xiao, et al.
Published: (2025)

The phase stability of large-size nanoparticle alloy catalysts at ab initio quality using a nearsighted force-training approach
by: Zeng, Cheng, et al.
Published: (2023)

Characterizing MRO in atomistic models of vitreous SiO$_2$ generated using ab-initio molecular dynamics
by: Jena, Sruti Sangeeta, et al.
Published: (2023)

Achieving accurate entropy and melting point by ab initio molecular dynamics and zentropy theory: Application to fluoride and chloride molten salts
by: Shang, Shun-Li, et al.
Published: (2025)

Robust and effective ab initio molecular dynamics simulations on the GPU cloud infrastructure using the Schrödinger Materials Science Suite
by: Fonari, Alexandr, et al.
Published: (2024)

Ab initio modeling of TWIP and TRIP effects in $β$-Ti alloys
by: Holec, David, et al.
Published: (2025)

Facilitating {\it ab initio} configurational sampling of multicomponent solids using an on-lattice neural network model and active learning
by: Kasamatsu, Shusuke, et al.
Published: (2020)

Insights into Nb2C and Nb2CO2 as high-performance anodes for sodium- and lithium-ion batteries: An ab initio investigation
by: Sultana, Nishat, et al.
Published: (2025)

Hydrogen diffusion in TiCr$_2$H$_x$ Laves phases: A combined ab initio and machine-learning-potential study
by: Kumar, Pranav, et al.
Published: (2025)

The anodic dissolution kinetics of Mg alloys in water based on ab initio molecular dynamics simulations
by: Jieqiong Yan, et al.
Published: (2024)

Ab-initio study of the structural, elastic and dislocation properties of body-centered cubic refractory HfNbTaTiZr high entropy alloy
by: Bhatti, Asif Iqbal, et al.
Published: (2024)

Reciprocal space temperature-dependent phonons method from ab-initio dynamics
by: Garba, Ibrahim Buba, et al.
Published: (2023)

Phase Composition of AlTiNbMoV, AlTiNbTaZr and AlTiNbMoCr Refractory Complex Concentrated Alloys: A Correlation of Predictions and Experiment
by: Kozlík, Jiří, et al.
Published: (2024)

Accelerating ab initio melting property calculations with machine learning: Application to the high entropy alloy TaVCrW
by: Zhu, Li-Fang, et al.
Published: (2024)

Electronic correlations and dynamical screening with ab initio quantum embedding
by: Yeh, Chia-Nan, et al.
Published: (2026)

Deformation mechanisms and compressive response of NbTaTiZr alloy via machine learning potentials
by: Liu, Hongyang, et al.
Published: (2026)

Machine-Learning-enabled ab initio study of quantum phase transitions in SrTiO$_3$
by: Schmidt, Jonathan, et al.
Published: (2025)

Real-space methods for ab initio modelling of surfaces and interfaces under external potential bias
by: Ramakrishnan, Kartick, et al.
Published: (2025)

Effect of hydrostatic pressure and alloying on thermoelectric properties of van der Waals solid KMgSb: An \textit{ab-initio} study
by: Chaudhary, Vikrant, et al.
Published: (2023)

Autonomous materials search using machine learning and ab initio calculations for L10-FePt-based quaternary alloys
by: Iwasaki, Yuma, et al.
Published: (2024)

Coexistent topological and chiral phonons in chiral RhGe: An ab initio study
by: Reddy, P. V. Sreenivasa, et al.
Published: (2024)

CO2 adsorption mechanisms in hydrated silica nanopores: Insights from grand canonical Monte Carlo to classical and ab initio molecular dynamics
by: Shi, Jihong, et al.
Published: (2025)

RASP: Reliability ab initio simulation package of MOSFETs based on all-state model
by: Guo, Xinjing, et al.
Published: (2026)

Quantitative evaluation of nuclear quantum effects on the phase transitions in BaTiO3 using large-scale molecular dynamics simulations based on machine learning potentials
by: Kanayama, Kansei, et al.
Published: (2024)