Related papers: A modified W-W interatomic potential based on ab i…
In this work, we propose a new approach based on positron annihilation spectroscopy to estimate the concentration of vacancy-type defects induced by self-ion irradiation in tungsten at room temperature, 500, and 700{\deg}C. Using…
Experimental and theoretical results are reported for photoionization of Ta-like (W$^{+}$) tungsten ions. Absolute cross sections were measured in the energy range 16 to 245 eV employing the photon-ion merged-beam setup at the Advanced…
We present a study on the transport and materials properties of aluminum spanning from ambient to warm dense matter conditions using a machine-learned interatomic potential (ML-IAP). Prior research has utilized ML-IAPs to simulate phenomena…
A new ab initio interaction potential for the electronic ground state of the argon dimer has been developed. The new potential uses previously calculated accurate Born--Oppenheimer potential while significantly improving the description of…
We consider a system formed by two different segments of particles, coupled to thermal baths, one at each end, modeled by Langevin thermostats. The particles in each segment interact harmonically and are subject to an on-site potential, for…
We complete the derivation of the Cornwall-Jackiw-Tomboulis effective potential for quark propagator at finite temperature and finite quark chemical potential in the real-time formalism of thermal field theory and in Landau gauge. In the…
We solve the Dyson equation for atoms and diatomic molecules within the GW approximation, in order to elucidate the effects of self-consistency on the total energies and ionization potentials. We find GW to produce accurate energy…
We examine the radiation emitted by high energy positrons channeled into silicon crystal samples. The positrons are modeled as semiclassical vector currents coupled to an Unruh-DeWitt detector to incorporate any local change in the energy…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…
The high-temperature heat capacity of uranium mononitride (UN) remains uncertain due to conflicting measurements and models above ~1700 K. To assess whether intrinsic defect formation contributes to the observed superlinear behavior of…
The intermetallic Mn-phase, which precipitates in steels and superalloys, can noticeably soften the mechanical properties of their matrix. Despite the importance of developing superalloys and steels, the thermodynamic properties and…
Neutron- and proton-induced fission cross-sections of separated isotopes of tungsten (182W, 183W, 184W, and 186W) and natural tungsten relative to 209Bi have been measured in the incident nucleon energy region 50-200 MeV using fission…
If the initial state of the inflaton field is taken to have a thermal distribution instead of the conventional zero particle vacuum state then the curvature power spectrum gets modified by a temperature dependent factor such that the…
First-principles atomistic molecular dynamics simulation in the micro-canonical and canonical ensembles has been used to study the diffusion of interstitial hydrogen in $\alpha$-iron. Hydrogen to Iron ratios between $\theta=1/16 and 1/2…
We are proposing a new computational thermochemistry protocol denoted W3 theory, as a successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys. 111, 1843 (1999)]. The new method is both more accurate overall…
A hybrid ab initio theoretical approach for examining thermal properties in magnetic systems of unknown entropy is presented. Commonly used theoretical approaches interrogate thermal properties from Gibbs/Helmholtz free energies, which…
The paper reports potassium diffusion measurements performed on gem-quality single-crystal alkali feldspar in the temperature range from $1169$ to $1021 \, \mbox{K}$. Natural sanidine from Volkesfeld, Germany was implanted with…
The chiral phase transition at finite temperature T and/or chemical potential $\mu$ is studied using the QCD-like theory with a variational approach. The ``QCD-like theory'' means the improved ladder approximation with an infrared cutoff in…
The celebrated Sutherland-Einstein relation for systems at thermal equilibrium states that spread of trajectories of Brownian particles is an increasing function of temperature. Here, we scrutinize diffusion of underdamped Brownian motion…