相关论文: A modified W-W interatomic potential based on ab i…
We have devised an isotropic interaction potential that gives rise to negative thermal expansion (NTE) behavior in equilibrium many-particle systems in both two and three dimensions over a wide temperature and pressure range (including zero…
In recent years, several relatively similar empirical models of titanium dioxide have been proposed as reparameterisations of the potential of Matsui and Akaogi, with the Buckingham interaction replaced by a Lennard-Jones interaction.…
Reflection and implantation of low energy helium (He) ions by tungsten (W) substrate are studied using molecular dynamics (MD) simulations. Motivated by the ITER divertor design, our study considers a range of W substrate temperatures (300…
Ti-N material system have range of compounds with different stoichiometry like Ti2N, Ti3N2, Ti6N5, Ti4N3 alongwith Ti , TiN and solid solutions of N in Ti with a maximum of 23% solubility. In this work, we develop an interatomic potential…
Superfluidity in the crust is a key ingredient for the cooling properties of proto-neutron stars. Present theoretical calculations employ the quasi-particle mean-field Hartree-Fock-Bogoliubov theory with temperature dependent occupation…
A trapped atom interferometer involving state-selective adiabatic potentials with two microwave frequencies on a chip is proposed. We show that this configuration provides a way to achieve a high degree of symmetry between the two arms of…
Twisted bilayers of two-dimensional (2D) materials have emerged as a highly tunable platform to study and engineer properties of excitons. However, the atomistic description of these properties has remained a significant challenge as a…
We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic…
A two-dimensional gas of non-interacting quasiparticles in a nearly periodic potential is considered at zero temperature. The potential is a superposition of a periodic potential, induced by the charge density wave of a Wigner crystal, and…
By introducing a simplified transport model of outer layers of white dwarfs we derive an analytical semi-empirical relation which constrains effective temperature-mass-radius for white dwarfs. This relation is used to classify recent data…
High-entropy alloys (HEAs) based on tungsten (W) have emerged as promising candidates for plasma-facing components in future fusion reactors, owing to their excellent irradiation resistance. In this study, we construct an efficient…
We derive a static potential for a heavy quark-antiquark pair propagating in Minkowski time at finite temperature, by defining a suitable gauge-invariant Green's function and computing it to first non-trivial order in Hard Thermal Loop…
A novel approach based on dynamic thermal vibration is proposed to calculate the heat capacity and thermal expansion coefficient (TEC) for metal crystalline materials from 0K to the melting point. The motion of metal atomic clusters is…
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional theory are compared with full (Coulomb)-potential…
Machine-learned interatomic potentials enable realistic finite temperature calculations of complex materials properties with first-principles accuracy. It is not yet clear, however, how accurately they describe anharmonic properties, which…
Tungsten exhibits exceptional temperature and radiation resistance, making it well-suited for applications in extreme environments such as nuclear fusion reactors. Additive manufacturing offers geometrical design freedom and rapid…
Using the atomic cluster expansion (ACE) framework, we develop a machine learning interatomic potential for fast and accurately modelling the phonon transport properties of wurtzite aluminum nitride. The predictive power of the ACE…
The chiral phase transition is investigated within the framework of the linear sigma model at finite temperature. We concentrate on the meson sector of the model and calculate the finite temperature effective potential in the Hartree…
The influence of dipole-dipole interaction on the entanglement between two atoms with different initial entangled W-like states in Tavis-Cummings model with degenerate two-photon transitions has been investigated. The results show that the…
The analysis of the damage on plasma facing materials (PFM), due to its direct interaction with the plasma environment, is needed to build the next generation of nuclear machines, where tungsten has been proposed as a candidate. In this…