相关论文: Atomistic Model Potential for PbTiO3 and PMN by Fi…
Pressure and temperature dependence of the negative thermal expansion in Zn(CN)$_2$ is fully investigated using molecular dynamics simulations with a built potential model. The advantage of this study allows us to reproduce all the exotic…
Some results for two distinct but complementary exactly solvable algebraic models for pairing in atomic nuclei are presented: 1) binding energy predictions for isotopic chains of nuclei based on an extended pairing model that includes…
We present a modified Marrone-Treanor model for dissociation with rate parameters derived exclusively from quasiclassical trajectory calculations on ab initio potential energy surfaces. Analysis of the trajectory dataset for reactant O2 and…
We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…
The nonet meson properties are studied in the Nambu-Jona-Lasinio model at finite temperature and chemical potential using dimensional regularization. This study leads to the reasonable description which is mainly similar to one obtained in…
Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…
Recent experiments indicate that electromagnetic hysteresis behavior can be exhibited at the molecular level.A MD simulation using 2-body potentials and switches to form and break bonds is implemented to determine whether chemical reaction…
Monodispersed strontium titanate nanoparticles were prepared and studied in detail. It is found that ~10 nm as-prepared stoichiometric nanoparticles are in a polar structural state (with possibly ferroelectric properties) over a broad…
The formulation of a suitable nonlocal model potential for electron exchange is presented, checked with electron-hydrogen and electron-helium scattering, and applied to the study of elastic and inelastic scattering and ionization of ortho…
Pb(Zn$_{1/3}$Nb$_{2/3}$)O$_{3}$ is one of the simplest representatives of the lead ferroelectric relaxors. Its solid solution with PbTiO$_{3}$, at concentrations near the morphotropic phase boundary, is especially important. In this paper,…
A complete version of the Moscow NN potential model is presented. The excellent description for all essential partial waves has been found in the energy range 0 -- 350 MeV. The one-channel version of the model includes the orthogonality…
Active Brownian engines rectify energy from reservoirs composed of self-propelling non-equilibrium molecules into work. We consider a class of such engines based on an underdamped Brownian particle trapped in a power-law potential. The…
Nanostructured tungsten has been reported as a possible alternative plasma-facing material due to its potential ability to self-heal radiation-induced defects, a property that is attributed to its high density of grain boundaries (GB).…
Optically trapped nanoparticles have recently emerged as exciting candidates for tests of quantum mechanics at the macroscale and as versatile platforms for ultrasensitive metrology. Recent experiments have demonstrated parametric feedback…
In this article, we will present the first experimental observation of nanojets formed by heating PbO-coated Pb clusters, which has been predicted theoretically by M. Moseler and U Landman. During the heating, the hot liquid ejects through…
We propose a systematic method of analyzing pseudopotential transferability based on linear-response properties of the free atom, including self-consistent chemical hardness and polarizability. Our calculation of hardness extends the…
The influence of pre-strain and temperature on the superior properties exhibited by an Nb nanowire embedded in a NiTi shape memory alloy (SMA) are investigated via molecular dynamics simulations. To this end, a new Nb-Ni-Ti ternary…
Detailed investigations on the notch technique are performed on the ideal data generated by the optical model potential parameters extracted from the 16O+208Pb system at the laboratory energy of 129.5 MeV, to study the sensitivities of this…
The Bredig transition to the superionic phase indicated with the lambda-peak in Cp was highly expected for PuO2 as other actinide dioxides. However, least-square fit and local smoothing techniques applied to the experimental enthalpy data…
The triaxial projected shell model (TPSM) approach is generalized to investigate the negative parity band structures in even-even systems. In the earlier version of the TPSM approach, the quasiparticle excitations were restricted to one…