Related papers: High-precision molecular dynamics simulation of UO…
We present here high precision magnetisation measurements in polycrystalline $YBa_2Cu_3O_{x}$ samples, with oxygen content ranging from $x=6.19$ to $x=7.00$. By analysing the temperature derivative of the susceptibility, we found in the…
We report the first experimental evidence for a metallic phase in fluid molecular oxygen. Our electrical conductivity measurements of fluid oxygen under dynamic quasi-isentropic compression show that a non-metal/metal transition occurs at…
In the majority of magnetic systems the surface is required to order at the same temperature as the bulk. In the present study, we report a distinct and unexpected surface magnetic phase transition, uniquely at a lower temperature than the…
We present a MATLAB script which can use GPU acceleration to simulate a trapped ion interacting with a low-density cloud of atoms. This script, called atomiongpu.m, can massively parallelize MD simulations of trajectories of a trapped ion…
Fusion dynamics and the onset of quasi-fission in reactions, leading to production of superheavy nuclei are investigated using the constrained molecular dynamics model. Constraints on the parameters of the nuclear equation of state are…
Making use of the energetics and equations of state of defective uranium dioxide that calculated with first-principles method, we demonstrate a possibility of constraining the formation energy of point defects by measuring the transition…
Machine-learning interatomic potentials (MLPs) are fast, data-driven surrogate models of atomistic systems' potential energy surfaces that can accelerate ab-initio molecular dynamics (MD) simulations by several orders of magnitude. The…
Functionalities in crystalline materials are determined by 3-dimensional collective interactions of atoms. The confinement of dimensionality in condensed matter provides an exotic research direction to understand the interaction of atoms,…
Ultraviolet-photoemission (UPS) measurements and supporting specific-heat, thermal-expansion, resistivity and magnetic-moment measurements are reported for the magnetic shape-memory alloy Ni$_2$MnGa over the temperature range $100K < T <…
First-order phase transitions in solids are notoriously challenging to study. The combination of change in unit cell shape, long range of elastic distortion, and flow of latent heat leads to large energy barriers resulting in domain…
In recent years due to improvements in calculation methods and increased computer power, it has become possible to perform first-principles investigations for ``simple'' chemical reactions at surfaces. We have carried out such studies for…
Hydrogen-rich hydrides attract great attention due to recent theoretical (1) and then experimental discovery of record high-temperature superconductivity in H3S (Tc = 203 K at 155 GPa (2)). Here we search for stable uranium hydrides at…
\ Nitrous oxide (N$_2$O) ice is likely to exist in trans-Neptunian objects such as Pluto and Triton, potentially formed through ultraviolet (UV) radiation from the Sun or cosmic ray irradiation of N$_2$ and CO ices. However, the…
We determine the phase diagram of a polaron model with mixed breathing-mode and Su-Schrieffer-Heeger couplings and show that it has two sharp transitions, in contrast to pure models which exhibit one (for Su-Schrieffer-Heeger coupling) or…
The recent discoveries of many double neutron star systems and their detection as LIGO-Virgo merger events call for a detailed understanding of their origin. Explosions of ultra-stripped stars in binary systems have been shown to play a key…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
V2O3 is the prototype system for the Mott transition, one of the most fundamental phenomena of electronic correlation. Temperature, doping or pressure induce a metal to insulator transition (MIT) between a paramagnetic metal (PM) and a…
Transition-state searches are central to understanding reaction mechanisms, but the high computational cost of density-functional theory (DFT) limits their application in high-throughput catalyst and materials discovery. Machine-learned…
The ultrafast photoinduced insulator-metal transition in VO2 is studied at different temperatures and excitation fluences using multi-THz probe pulses. The spectrally resolved mid-infrared response allows us to trace separately the dynamics…
A central pursuit in theoretical chemistry is the accurate simulation of photochemical reactions, which are governed by nonadiabatic transitions through conical intersections. Machine learning has emerged as a transformative tool for…