相关论文: Atomistic Model Potential for PbTiO3 and PMN by Fi…

A quantum molecular model for fermions is investigated which works with antisymmetrized many-body states composed of localized single-particle wave packets. The application to the description of atomic nuclei and collisions between them…

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…

A first-principles based effective Hamiltonian is used within a molecular dynamics simulation to study the elastocaloric effect in PbTiO3. It is found that the transition temperature is a linear function of uniaxial tensile stress. Negative…

We analyze the thermodynamic properties of a simplified model for folded RNA molecules recently studied by G. Vernizzi, H. Orland, A. Zee (in {\it Phys. Rev. Lett.} {\bf 94} (2005) 168103). The model consists of a chain of one-flavor base…

Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…

Laser ablation is often explained by a two-temperature model (TTM) with different electron and lattice temperatures. To realize a classical molecular dynamics simulation of the TTM, we propose an extension of the embedded atom method to…

We propose a three-flavor version of the Polyakov-Nambu-Jona-Lasino (PNJL) model at zero temperature regime, by implementing a traced Polyakov loop ($\Phi$) dependence in the scalar, vector and 't Hooft channel strengths. We study the…

The behavior of nuclear matter is studied at low densities and temperatures using classical molecular dynamics with three different sets of potentials with different compressibility. Nuclear matter is found to arrange in crystalline…

Using data obtained from first-principles calculations, we show that the position of the morphotropic phase boundary (MPB) and transition temperature at MPB in ferroelectric perovskite solutions can be predicted with quantitative accuracy…

A molecule model is proposed for the description of the properties of the kaonic nuclear cluster (KNC) anti-KNN with the structure N(ant-KN)_(I = 0) and quantum numbers I(J^P) = 1/2(0^-), the large binding energy B^(\exp)_(anti-KNN) =…

Direct analytical and numerical calculation show that two-electron atomic configuration can be unstable with respect to a static or dynamic shift of the electron shells. This enables to develop a so called non-rigid shell model for a…

We study the O(N) symmetric linear sigma model at finite temperature as the low-energy effective models of quantum chromodynamics(QCD) using the Cornwall-Jackiw-Tomboulis(CJT) effective action for composite operators. It has so far been…

Three-parametric Lenard-Jones and Morse interatomic potentials are the simplest ones, which that can be used to obtain thermophysical properties of the liquid and solid substances. Upon adjusting the model parameters to real substance…

Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of shells (55-28741 atoms). The embedded atom method was used to describe the…

We introduce Orb-v3, the next generation of the Orb family of universal interatomic potentials. Models in this family expand the performance-speed-memory Pareto frontier, offering near SoTA performance across a range of evaluations with a…

The shape memory behavior of a NiTi nanoparticle is analyzed by molecular dynamics simulations. After a detailed description of the equilibrium structures of the used model potential, the multi variant martensitic ground state, which…

An analytic representation of the short-range repulsion energy in ionic systems is described that allows for the fact that ions may change their size and shape depending on their environment. This function is extremely efficient to evaluate…

Large-scale shell model calculations were performed for neutron-rich even-even $^{132-136}$Te using a realistic effective interaction derived from CD-Bonn nucleon-nucleon potential for the positive and negative parity states. The calculated…

The large-scale shell-model calculations have been performed for the neutron-rich nuclei in the south region of $^{208}$Pb in the nuclear chart. The $\beta$-decay properties, such as the $\log ft$, average shape factor values, half-lives,…

The linear sigma model at finite temperature and chemical potential is systematically studied using the coherent-pair approximation, in which fully taking quantum of fields are included. The expectation value of the chiral Hamiltonian…