Related papers: Probing Iron in Earth's Core With Molecular-Spin D…
Iron-bearing oxides undergo a series of pressure-induced electronic, spin and structural transitions that can cause seismic anomalies and dynamic instabilities in Earth's mantle and outer core. We employ x-ray diffraction and x-ray emission…
Probing collective spin dynamics is a current challenge in the field of magnetic resonance spectroscopy and has important applications in material analysis and quantum information protocols. Recently, the rare-earth ion doped crystals are…
Several important geophysical features such as heat flux at the Core-Mantle Boundary or geodynamo production are intimately related with the temperature profile in the Earth's core. However, measuring the melting curve of iron at conditions…
We present a dynamic coarse-graining technique that allows to simulate the mechanical unfolding of biomolecules or molecular complexes on experimentally relevant time scales. It is based on Markov state models (MSM), which we construct from…
Non-adiabatic contribution of environmental degrees of freedom yields effective inertia of spin in effective spin dynamics. In this paper, we study several aspects of the inertia of spin in metallic ferromagnets. (i) a concrete expression…
Nearly fifty years ago, Roberts (1978) postulated that Earth's magnetic field, which is generated by turbulent motions of liquid metal in its outer core, likely results from a subcritical (finite-amplitude) dynamo instability characterised…
We have developed a machine-learning potential that accurately models the behavior of iron under the conditions of Earth's core. By performing numerous nanosecond scale equilibrium molecular dynamics simulations, the viscosities of liquid…
Phase diagrams play a primary role in the understanding of materials properties. For iron-based superconductors (Fe-SC), the correct definition of their phase diagrams is crucial because of the close interplay between their…
This chapter is build from three 1.5 hours lectures given in Udine in april 2018 on various aspects of Earth's core dynamics. The chapter starts with a short historical note on the discovery of Earth's magnetic field and core (section 1).…
We study a tight binding model including both on site disorder and coupling of the electrons to randomly oriented magnetic moments. The transport properties are calculated via the Kubo-Greenwood scheme, using the exact eigenstates of the…
Ferroelectric materials with switchable spontaneous polarization underpin non-volatile memories, transistors, sensors, and emerging neuromorphic chips. Their performance and stability are governed by polarization dynamics and domain…
A spin dynamics approach has been used to study the behavior of the magnetic spins and the electric pseudo-spins in a 1-D composite multiferroic chain with a linear magneto-electric coupling at the interface. The response is investigated…
Molecular dynamics simulations have been used extensively to determine equilibrium properties of the electrode-electrolyte interface in supercapacitors held at various potentials. While such studies are essential to understand and optimize…
We present a novel approach for studying the global dynamics of a vibro-impact pair, that is, a ball moving in a harmonically forced capsule. Motivated by a specific context of vibro-impact energy harvesting, we develop the method with…
Spin and spatial dimensionalities are universal concepts, essential for describing both phase transitions and dynamics in magnetic materials. Lately, these ideas have been adopted to describe magnetic properties of metamaterials, as well as…
An effective potential approach in combination with the molecular dynamics (MD) method was used to study the effect of the ionic core on the transport properties of ions in the warm dense matter regime. As an example, we considered shocked…
Coarse-graining or model reduction is a term describing a range of approaches used to extend the time-scale of molecular simulations by reducing the number of degrees of freedom. In the context of molecular simulation, standard…
Molecular dynamics simulations provide theoretical insight into the microscopic behavior of materials in condensed phase and, as a predictive tool, enable computational design of new compounds. However, because of the large temporal and…
Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…
Element-specific spectroscopies using synchrotron-radiation can provide unique insights into materials properties. The recently developed technique of X-ray detected ferromagnetic resonance (XFMR) allows studying the magnetization dynamics…