Related papers: Ab-initio simulation and experimental validation o…
Recently, we developed a method to construct polynomial interatomic potentials from ab-initio calculations in order to accurately describe laser excited solids [PRL 124, 085501 (2020)]. However, ab-initio methods, and therefore analytical…
A recent experiment reported that robust superconductivity appears in NbTi alloys under ultrahigh pressures with an almost constant superconducting $T_c$ of ~19 K from 120 to 261.7 GPa [J. Guo et al., Adv. Mater. 31, 1807240 (2019)], which…
As the size of transistors shrinks and power density increases, thermal simulation has become an indispensable part of the device design procedure. However, existing works for advanced technology transistors use simplified empirical models…
We consider the question of the amorphization of metallic alloys by melt quenching, as predicted by molecular dynamics simulations with semi-empirical potentials. The parametrization of the potentials is discussed on the example of the…
We assess the capability of recently developed foundational atomistic models (FAMs) to simulate iron alloys under the extreme pressures and temperatures of Earth's core. Static equations of state of hexagonal close-packed (hcp) and…
This work is devoted to the \textit{ab initio} calculation of transport and optical properties of aluminum. The calculation is based on the quantum molecular dynamics simulation, density functional theory and the Kubo-Greenwood formula.…
We generalize a previously established ab initio approach-originally developed for hexagonal close-packed (hcp) metals-to accommodate solids with both internal and external degrees of freedom. This extension enables the thermodynamic and…
The development of accurate methods for determining how alloy surfaces spontaneously restructure under reactive and corrosive environments is a key, long-standing, grand challenge in materials science. Current oxidation models, such as…
Implicit in the study of magnetic materials is the concept of spin Hamiltonians, which emerge as the low-energy theories of correlation-driven insulators. In order to predict and establish such Hamiltonians for real materials, a variety of…
Nickel titanium (NiTi) is a protypical shape-memory alloy used in a range of biomedical and engineering devices, but direct molecular dynamics simulations of the martensitic B19' -> B2 phase transition driving its shape-memory behavior are…
The simulation of chemistry is among the most promising applications of quantum computing. However, most prior work exploring algorithms for block-encoding, time-evolving, and sampling in the eigenbasis of electronic structure Hamiltonians…
The coupling of excited states and ionic dynamics is the basic and challenging point for the materials response at extreme conditions. In laboratory, the intense laser produces transient nature and complexity with highly nonequilibrium…
We propose a beta decay experiment based on a sample of ultracold atomic tritium. These initial conditions enable detection of the helium ion in coincidence with the beta. We construct a two-dimensional fit incorporating both the shape of…
Lattice dynamical methods used to predict phase-transformations in crystals typically evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the…
A procedure is presented that combines density functional theory computations of bulk semiconductor alloys with the semiconductor Bloch equations, in order to achieve an ab initio based prediction of the optical properties of semiconductor…
Extensive first principles calculations are carried out to investigate gold-promoted TiO2(110) surfaces in terms of structure optimizations, electronic structure analyses, ab initio thermodynamics calculations of surface phase diagrams, and…
Precision beta decay experiments serve as powerful probes of physics beyond the Standard Model, enabling stringent tests of fundamental symmetries of nature. In particular, these experiments primarily focus on precise determinations of the…
A novel thermodynamic integration (TI) scheme is presented that allows computing the free energy of grain boundaries (GBs) in crystals from atomistic computer simulation. Unlike previous approaches, the method can be applied at arbitrary…
A series of density functional theory (DFT) simulations was performed to investigate the approach, contact, and subsequent separation of two atomically flat surfaces consisting of different materials. Aluminum (Al) and titanium nitride…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…