相关论文: Atomistic Model Potential for PbTiO3 and PMN by Fi…
Background: Deep third minima have been predicted in some non-self-consistent models to impact fission pathways of thorium and uranium isotopes. These predictions have guided the interpretation of resonances seen experimentally. On the…
First-principles simulations have played a crucial role in deepening our understanding of the thermodynamic properties of water, and machine learning potentials (MLPs) trained on these first-principles data widen the range of accessible…
A novel atomistic effective Hamiltonian scheme, incorporating an original and simple bilinear energetic coupling, is developed and used to investigate the temperature dependent physical properties of the prototype antiferroelectric PbZrO3…
We study the fusion of a proton with a nucleus with the emission of two photons at low incident energy of the order of eV or smaller. We use a step model for the repulsive potential between proton and the nuclei. We consider the reaction…
The sensitivity of nucleon-nucleus elastic scattering to the off-shell behavior of realistic nucleon-nucleon interactions is investigated when on-shell equivalent nucleon-nucleon potentials are used. The study is based on applications of…
BaTiO3 (BTO) is one of the most interesting classes of perovskite materials. The present study has been complied to explore some physical properties such as mechanical, vibrational, thermo-physical, and temperature dependent thermodynamic…
The potential of mean force (PMF) between two nano crystals (NCs) represents an effective interaction potential that can be used to study the assembly of NCs to various superstructures. For a given temperature, the effective interaction is…
The structural energetics of PdTi and PtTi have been studied using first-principles density-functional theory with pseudopotentials and a plane-wave basis. We predict that in both materials, the experimentally reported orthorhombic $B19$…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
We present new interaction potential curves, calculated from first-principle, for the He$(^3$S)$...$H$_2$ and He$(^3$S)$...$Ar systems, relevant in Penning's ionization experiments. Two different approaches were applied: supermolecular…
We have performed realistic shell-model calculations for nuclei around doubly magic 100Sn and 132Sn using an effective interaction derived from the Bonn A nucleon-nucleon potential. The results are in remarkably good agreement with the…
We investigate the characteristics of two dimensional melting in simple atomic systems via isobaric-isothermal ($NPT$) and isochoric-isothermal ($NVT$) molecular dynamics simulations with special focus on the effect of the range of the…
Pb_1.83Mg_0.29Nb_1.71O_6.39 (PMN) crystallizing in a cubic pyrochlore structure exhibits, as the first dielectrics with pyrochlore structure, typical feature of quantum paraelectrics - its permittivity continuously increases on cooling and…
Short-chain alcohols at high dilution are among the very few solutes that enhance the anomalous behavior of water, in particular the value of the temperature of maximum density. This peculiar feature, first discovered experimentally in the…
A temperature (T)-dependent coarse-grained (CG) Hamiltonian of polyethylene glycol/oxide (PEG/PEO) in aqueous solution is reported to be used in implicit-solvent material models in a wide temperature (i.e., solvent quality) range. The…
The shell-model coupling scheme of the proton-neutron symplectic model (PNSM), defined by the following dynamical symmetry chain $Sp(12,R) \supset SU(1,1) \otimes SO(6) \supset U(1) \otimes SU_{pn}(3) \otimes SO(2) \supset SO(3)$, is…
The recent experimental results on neutrino oscillation and on muonium-antimuonium conversion require extension of the minimal 3-3-1 model. We review the constraints imposed to the model by those measurements and suggest a pattern of…
We have performed a shell-model study of the two nuclei 210Po and 206Hg, having and lacking two protons with respect to doubly magic 208Pb. In our calculations we have employed realistic effective interactions derived from the Bonn A…
We study the thermal effects on the nuclear matter (NM) properties such as binding energy, incompressibility, free symmetry energy and its coefficients using NL3, G3 and IU-FSU parameter sets of relativistic mean-field models. These models…
Performing a shell model calculation for heavy nuclei has been a long-standing problem in nuclear physics. Here we propose one possible solution. The central idea of this proposal is to take the advantages of two existing models, the…