相关论文: A modified W-W interatomic potential based on ab i…
Atomic properties of $n=3$ states of the W$^{56+}$ $-$ W$^{61+}$ ions are systematically investigated through two state-of-the-art methods, namely, the second-order many-body perturbation theory, and the multi-configuration…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
We describe the parameterization of a tungsten-hydrogen empirical potential designed for use with large-scale molecular dynamics simulations of highly irradiated tungsten containing hydrogen isotope atoms, and report test results.…
Experimental and theoretical results are reported for single-photon single ionization of W$^{2+}$ and W$^{3+}$ tungsten ions. Experiments were performed at the photon-ion merged-beam setup of the Advanced Light Source in Berkeley. Absolute…
Tungsten is an important element for magnetically confined fusion plasmas but has the potential to cool, or even quench the plasma due to it being an efficient radiator. Total and level-resolved dielectronic recombination (DR) rate…
The Helmholtz free-energy W is calculated as a function of separation distance for two molecules in a fluid, A and B, whose mutual interaction is described by a spherically symmetric potential. For the equilibrium A + B = AB occurring in a…
We develop an electronic-temperature dependent interatomic potential $\Phi (T_\text{e})$ for unexcited and laser-excited silicon. The potential is designed to reproduce ab initio molecular dynamics simulations by requiring force- and energy…
We develop a method to fit high-temperature Gibbs free energy data for the development of interatomic potentials for atomic systems. The approach is based on Hamiltonian thermodynamic integration, enabling the identification of suitable…
Using molecular dynamics simulations and integral equations (Rogers-Young, Percus-Yevick and hypernetted chain closures) we investigate the thermodynamic of particles interacting with continuous core-softened intermolecular potential.…
We generalize the formalism proposed by Dalibard, Dupont-Roc, and Cohen-Tannoudji [the DDC formalism] in the fourth order for two atoms in interaction with scalar fields in vacuum to a thermal bath at finite temperature $T$, and then…
An often used rule that the thermal correction to the self-energy is the thermal phase-space times the forward scattering amplitude from target particles is shown to be the leading term in an exact multiple scattering expansion. Starting…
Warm Inflation is a scenario in which the inflaton field dissipates its energy during inflation to maintain a subdominant constant radiation bath. Two of its remarkable features are (i) inflation can be realized even by very steep…
The interquark potential in charmonium states is calculated for the first time in both the zero and non-zero temperature phases from a first-principles lattice QCD calculation. Simulations with two dynamical quark flavours were used with…
Hyperthermia has been in use for many years; as a potential alternative modality for cancer treatment. In this paper, an experimental investigation of microwave assisted thermal heating (MWATH) of tissue phantom using a domestic microwave…
We apply the pseudopotential density functional perturbation theory approach along with the quasiharmonic approximation to calculate the thermal expansion of tungsten and two important metallic alloys, NiAl and PdTi. We derive the theory…
Type-II W-lasers have made an important contribution to the development of mid-infrared laser diodes. In this paper, we show that a similar approach can yield high performance lasers in the optical communications wavelength range.…
A large number of R-matrix calculations of electron impact excitation for heavy elements (Z > 70) have been performed in recent years for applications in fusion and astrophysics research. With the expanding interest in heavy ions due to…
The Mu-phase, which is an intermetallic compound, can form in steels and superalloys, and significantly degrade their mechanical properties. The thermal expansion of Co7Mo6 Mu-phase have been investigated by first-principles based…
In a spatially periodic temperature profile, directed transport of an overdamped Brownian particle can be induced along a periodic potential. With a load force applied to the particle, this setup can perform as a heat engine. For a given…
We study a stationary state of a single self-propelled, athermal particle in linear and quadratic external potentials. The self-propulsion is modeled as a fluctuating force evolving according to the Ornstein-Uhlenbeck process, independently…