Machine learning interatomic potential for predicting the thermal properties of uranium nitride

Abstract

We present a combined computational and experimental investigation of the thermal properties of uranium nitride (UN), focusing on the development of a machine learning interatomic potential (MLIP) using the moment tensor potential (MTP) framework. The MLIP was trained on density functional theory (DFT) data and validated against various quantities including energies, forces, elastic constants, phonon dispersion, and defect formation energies, achieving excellent agreement with DFT calculations, prior experimental results and our thermal conductivity measurement. The potential was then employed in molecular dynamics (MD) simulations to predict key thermal properties such as melting point, thermal expansion, specific heat, and thermal conductivity. To further assess model accuracy, we fabricated a UN sample and performed new thermal conductivity measurements representative of single-crystal properties, which showed strong agreement with the MLIP predictions. This work confirms the reliability and predictive capability of the developed potential for determining the thermal properties of UN.

References in corpus (13)

• Maximally localized Wannier functions: Theory and applications
• Gaussian Approximation Potentials: the accuracy of quantum mechanics, without the electrons
• On representing chemical environments
• Moment Tensor Potentials: a class of systematically improvable interatomic potentials
• Implementation strategies in phonopy and phono3py
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• A Spectral Analysis Method for Automated Generation of Quantum-Accurate Interatomic Potentials
• A Performance and Cost Assessment of Machine Learning Interatomic Potentials
• Active learning of linearly parametrized interatomic potentials
• O(N) methods in electronic structure calculations
• Thermal properties of materials from ab-initio quasi-harmonic phonons
• Quantum-Accurate Spectral Neighbor Analysis Potential Models for Ni-Mo Binary Alloys and FCC Metals
• Phonon anharmonic frequency shift induced by four-phonon scattering calculated from first principles

Cited by in corpus (1)

• Thermal Transport in Defective Uranium Nitride: Effects of Point Defects, Anharmonicity, and Electronic Contributions