Cover Image

A Simple and Efficient Non-DFT-Based Machine Learning Interatomic Potential to Simulate Titanium MXenes

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Thomazini, Luis F. V., Fonseca, Alexandre F.
Format:	Preprint
Published:	2025
Subjects:	Materials Science Mesoscale and Nanoscale Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Structure and Elastic properties of Titanium MXenes: evaluation of COMB3, REAXFF and MEAM force fields
by: Thomazini, Luis F. V., et al.
Published: (2025)

Effect of Interatomic Potential Choice on Fracture Modes of Graphene with Parallel Cracks
by: Jin, Suyeong, et al.
Published: (2026)

Machine-Learning Interatomic Potential for Twisted Hexagonal Boron Nitride: Accurate Structural Relaxation and Emergent Polarization
by: Luna, Wilson Nieto, et al.
Published: (2025)

Strong atomic reconstruction in twisted bilayers of highly flexible InSe: Machine-Learned Interatomic Potential and continuum model approaches
by: Magorrian, Samuel J., et al.
Published: (2024)

Validation Workflow for Machine Learning Interatomic Potentials for Complex Ceramics
by: Ghaffari, Kimia, et al.
Published: (2024)

Interatomic interaction at the aluminum-fullerene $\mathrm{C}_{60}$ interface
by: Reshetniak, V. V., et al.
Published: (2021)

Theoretical Prediction of Three-Dimensional $sp^2$-free Graphyne-Based Nanomaterials via Density Functional Theory
by: Gomes, Djardiel da S., et al.
Published: (2026)

Graphene Design with Parallel Cracks: Abnormal Crack Coalescence and Its Impact on Mechanical Properties
by: Jin, Suyeong, et al.
Published: (2025)

Polyvalent Machine-Learned Potential for Cobalt: from Bulk to Nanoparticles
by: Bideault, Marthe, et al.
Published: (2024)

Tuning the Electronic Properties of Two-Dimensional Lepidocrocite Titanium Dioxide Based Heterojunctions
by: Asikainen, Kati, et al.
Published: (2024)

Length and torsion dependence of thermal conductivity in twisted graphene nanoribbons
by: Fonseca, Alexandre F., et al.
Published: (2024)

SC-1 Etching of Niobium and Titanium Nitride Thin Films
by: Gutiérrez-Cruz, Adrián, et al.
Published: (2026)

Ab initio study of flexoelectricity in MXene monolayers
by: Kumar, Shashikant, et al.
Published: (2025)

MXene's Surface Functionalization Patterns and Their Impacts on Magnetism
by: Vénosová, Barbora, et al.
Published: (2024)

Deformation Potentials and Electron-Phonon Coupling in Silicon Nanowires
by: Murphy-Armando, F., et al.
Published: (2010)

A Panoramic View of MXenes via a New Design Strategy
by: Oyeniran, Noah, et al.
Published: (2025)

In-plane ordering and tunable magnetism in Cr-based MXenes
by: Sarmah, Himangshu Sekhar, et al.
Published: (2024)

Triplet fermions in MXenes: The Applications for spintronic-based devices
by: Nualpijit, Phusit, et al.
Published: (2024)

A Combined DFT and MD Study on Interface Stability in Ferrite-Cementite Systems
by: Canca, Pablo, et al.
Published: (2025)

Ferroelectric Properties of van der Waals Chalcogenides: DFT perspective
by: Li, Xue, et al.
Published: (2025)

Tunable magnetism in Nitride MXenes:consequences of atomic layer stacking
by: Sarmah, Himangshu Sekhar, et al.
Published: (2024)

Compositional Complexity-Induced Ultralow Friction in Medium-Entropy MXenes
by: Li, Jiaoli, et al.
Published: (2026)

Multiscale Simulation and Machine Learning Facilitated Design of Two-Dimensional Nanomaterials-Based Tunnel Field-Effect Transistors: A Review
by: Tsang, Chloe Isabella, et al.
Published: (2024)

Anisotropic moiré band flattening in twisted bilayers of M-valley MXenes
by: Bao, Kejie, et al.
Published: (2024)

Strain-Induced Changes of Electronic and Optical Properties of Zr-based MXenes
by: Kalmár, Jiří, et al.
Published: (2024)

The effect of mixed termination composition in Sc, Ti, and V-based MXenes
by: Novotný, Michal, et al.
Published: (2024)

Symmetry Lowering Through Surface Engineering and Improved Thermoelectric Properties in MXenes
by: Murari, Himangshu, et al.
Published: (2024)

Geometry, electronic structure, and optical properties of boron cages: A first-principles DFT study
by: Chavan, Kashinath T., et al.
Published: (2025)

Theoretical Characterization of the Magnetic Properties of Vanadium-doped Ti2C MXenes
by: Patiño, Carlos, et al.
Published: (2025)

Defect engineering and effect of vacancy concentration on the electrochemical performance of V-based MXenes
by: Qin, Leiqiang, et al.
Published: (2025)

A DFT study of the structural and electronic properties of single and double acceptor dopants in MX2 monolayers
by: Gao, Yuqiang, et al.
Published: (2024)

Multihyperuniformity in high entropy MXenes
by: Liu, Yu, et al.
Published: (2024)

Fermiology and Band Structure of Oxygen-Terminated Ti3C2Tx MXene
by: Magnuson, Martin, et al.
Published: (2025)

Unconventional Spin-orbit Torques by Two-dimensional Multilayered MXenes for Future Nonvolatile Magnetic Memories
by: Kumar, Prabhat, et al.
Published: (2025)

Highly Efficient Non-relativistic Edelstein effect in p-wave magnets
by: Chakraborty, Atasi, et al.
Published: (2024)

Magnetic anisotropy of $4f$ atoms on a WSe$_2$ monolayer: a DFT+U study
by: Carbone, Johanna P., et al.
Published: (2024)

DFT+U+V Study of Magnetic Ordering in Single-Layer Pentahexoctite: Implications for Magnetic Device Platforms
by: Kim, Sejoong
Published: (2024)

Simulating alternating bias assisted annealing of amorphous oxide tunnel junctions
by: Tyner, Alexander C., et al.
Published: (2025)

Violation of the Wiedemann-Franz law and ultra-low thermal conductivity of Ti$_3$C$_2$T$_x$ MXene
by: Huang, Yubin, et al.
Published: (2024)

Ce(III) Ions in Hydroxyapatite: Nanoscale Environment Investigation
by: Sadovnikova, M. A., et al.
Published: (2025)