Since the classical molecular dynamics simulator LAMMPS was released as an open source code in 2004, it has become a widely-used tool for particle-based modeling of materials at …
We propose an ab initio Boltzmann transport approach taking into account magnon-phonon scattering (MPS) and three-phonon scattering simultaneously to accurately evaluate the …
A data-driven framework is presented for building magneto-elastic machine-learning interatomic potentials (ML-IAPs) for large-scale spin-lattice dynamics simulations. The …
We present a methodology based on the Néel model to build a classical spin-lattice Hamiltonian for cubic crystals capable of describing magnetic properties induced by the spin …
Y Liu, Q Liu, Y Liu, X Jiang, X Zhang, J Zhao - Nanoscale, 2021 - pubs.rsc.org
The contributions of spin–phonon coupling (SPC) to spin and thermal transport properties are important in emerging two-dimensional (2D) magnetic semiconductors and are relevant …
The magnetic behavior of bcc iron nanoclusters, with diameters between 2 and 8 nm, is investigated by means of spin dynamics simulations coupled to molecular dynamics, using a …
Computational tools to study thermodynamic properties of magnetic materials have, until recently, been limited to phenomenological modeling or to small domain sizes limiting our …
Y Ge, Y Zhou, TS Fisher - Journal of Applied Physics, 2021 - pubs.aip.org
This work combines first-principles calculations, spin–lattice dynamics, and the non- equilibrium Green's function (NEGF) method to compute thermal boundary conductance at a …
M Zhang, K Hibi, J Inoue - Physical Review B, 2024 - APS
Atomic forces and energies, calculated by interatomic potential, are fundamental components of molecular dynamics (MD) and Monte Carlo (MC) simulations. Compared with …