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 …

Over the past few decades, significant progress has been made in micro-and nanoscale
heat transfer. Numerous computational methods have been developed to quantitatively …

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 …

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 …

Dynamic compression of iron to Earth-core conditions is one of the few ways to gather
important elastic and transport properties needed to uncover key mechanisms surrounding …

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 …