Related papers: Modeling Framework to Predict Melting Dynamics at …
We developed a framework for predicting the energies and ground state configurations of native point defects, extrinsic dopants and impurities, and defect complexes across zinc blende-phase Cd/Zn-Te/Se/S compounds, important for CdTe-based…
Thermal spike model (TSM) is presently a widely accepted mechanism of swift heavy ion (SHI) - matter interaction. It provides explanation to various SHI induced effects including mixing across interfaces. The model involves electron-phonon…
A method for first principles predictions of observed temperature-dependent NQR spectra is presented using density functional theory (DFT) and the isobaric T-dependent NQR frequencies of 35Cl and 14N nuclei are computed for the two…
To accurately predict the synthesis cross-sections of superheavy elements, identifying the optimal projectile-target combinations and the evaporation channels at specific collision energies, we have attempted to utilize high-quality…
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…
We review the prediction of fission properties of super-heavy elements (SHE) by self-consistent mean-field models thereby concentrating on the widely used Skyrme-Hartree-Fock (SHF) approach. We explain briefly the theoretical tools: the SHF…
CEA-Gramat studies the sensitivity of energetic materials to enhance their security and reliability. The conditions leading to the initiation of an explosive must be understood to control its sensitivity. According to the hot spots theory,…
Ti-6Al-4V is a titanium alloy with excellent properties for lightweight applications and its production through Additive Manufacturing processes is attractive for different industrial sectors. In this work, the influence of mechanical…
Hafnium hydride is a promising material for next-generation nuclear reactors, particularly as control rods for fast fission and shielding in fusion systems. The material's intrinsic brittleness encourages its use in the form of…
Prediction of hydrogen embrittlement requires a robust modelling approach and this will foster the safe adoption of hydrogen as a clean energy vector. A generalised computational model for hydrogen embrittlement is here presented, based on…
The interface between the tetrathiafulvalene / tetracyanoquinodimethane (TTFTCNQ) organic blend and the Au(111) metal surface is analyzed by Density Functional Theory calculations, including the effect of the charging energies on the…
Materials engineering using atomistic modeling is an essential tool for the development of qubits and quantum sensors. Traditional density-functional theory (DFT) does however not adequately capture the complete physics involved, including…
The isoscaling properties of isotopically resolved projectile residues from peripheral collisions of 86Kr (25 MeV/nucleon), 64Ni (25 MeV/nucleon) and 136Xe (20 MeV/nucleon) beams on various target pairs are employed to probe the symmetry…
The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and experimental investigation leveraging new theoretical and…
We have built an integrated computational platform for material properties at extreme conditions, ProME (Professional Materials at Extremes) v1.0, which enables integrated calculations for multicomponent alloys, covering high temperatures…
A simple means of detecting and spatially mapping volatile and nonvolatile conductive filaments in metal/oxide/metal cross-point devices is introduced and its application demonstrated. The technique is based on thermal discolouration of a…
We present, for the first time, a detailed theory of high density matter including the entire baryon octet at finite temperature, based on a fully relativistic mean field model with a consistent treatment of exchange (Fock) terms, using the…
Soft materials including elastomers and gels are pervasive in biological systems and technological applications. Whereas it is known that intrinsic fracture energies of soft materials are relatively low, how the intrinsic fracture energy…
STEP is a spherical tokamak prototype power plant that is being designed to demonstrate net electric power. The design phase involves the exploitation of plasma models to optimise fusion performance subject to satisfying various physics and…
A high-pressure hydrogen micromix combustor has been investigated using direct numerical simulation with detailed chemistry to examine the flame structure and stabilisation mechanism. The configuration of the combustor was based on the…