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

An important process for antimatter experiments is the cooling of particles in a Penning-Malmberg trap to experimentally useful temperatures. A non-neutral plasma of one species (e.g. antiprotons) can be collisionally cooled on another…

We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…

Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…

The aim of this article is to decrease the crystallization temperature of the tetragonal perovskite PbTiO3 nanopowders below the PbTiO3 Curie temperature. At the beginning of our study, the calcination temperature was selected based on the…

We study quantum Brownian motion (QBM) models for a particle in a dissipative environment coupled to a periodic potential. We review QBM for a particle in a one-dimensional periodic potential and extend the study to that for a particle in…

Organic solar cells (OSCs) containing an active layer consisting of a nanostructured blend of a conjugated polymer like poly(3-hexylthiophene) (P3HT) and an electron acceptor molecule have the potential of competing against silicon-based…

The combination of neural network potential (NNP) with molecular simulations plays an important role in an efficient and thorough understanding of a molecular system's potential energy surface (PES). However, grasping the interplay between…

We present a theory for the spin-Peierls transition in CuGeO_3. We map the elementary excitations of the dimerized chain (solitons) on an effective Ising model. Inter-chain coupling (or phonons) then introduce a linear binding potential…

A simple approximation to shell model is proposed in which the low energy excitation spectra corresponds to the identical nucleons occupying the same single particle states where they preferred to form pairs for the ground states. We call…

The finite-temperature effective potential of the O(N) linear \sigma model is studied, with emphasis on the implications for the investigation of hot hadron dynamics. The contributions from all the ``bubble diagrams'' are fully taken into…

A first-principles-derived approach is developed to study finite-temperature properties of PbZr{1-x}Ti{x}O3 (PZT) solid solutions near the morphotropic phase boundary (MPB). Structural and piezoelectric predictions are in excellent…

We apply recently developed effective field theory nuclear models in mean field approximation (parameter sets G1 and G2) to describe ground-state properties of nuclei from the valley of $\beta$-stability up to the drip lines. For faster…

Nuclear structure at short $NN$-distances is still poorly understood. In particular, the full quantum structure of the nucleus with a correlated $NN$-pair is a challenge to theory. So far, model descriptions have been limited to the average…

The one-dimensional harmonic oscillator in a box problem is used to introduce the concept of an oblique-basis shell-model theory. The method is applied to nuclei by combining traditional spherical shell-model states with SU(3) collective…

The NONLOCAL Bonn-B potential predicts 8.0 MeV binding energy for the triton (in a charge-dependent 34-channel Faddeev calculation) which is about 0.4 MeV more than the predictions by LOCAL NN potentials. We pin down origin and size of the…

Effective pair interactions with a soft-repulsive component are a well-known feature of polymer solutions and colloidal suspensions, but they also provide a key to interpret the high-pressure behaviour of simple elements. We have computed…

We generalize our previous model to an O(N) symmetric two-dimensional model which possesses chiral symmetry breaking and superconducting (Cooper pair condensates) phases at large-N. At zero temperature and density, the model can be solved…

It has been a long challenge to analytically construct the quantitative temperature-dependent multi-well free-energy landscape over the space of order parameters describing phase transitions and associated critical phenomena. Here we…

Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…

Combining our comprehensive investigations of polarization evolution, soft-mode by Raman scattering and microstructure by TEM, and the results reported in the literatures, we show that prototypical relaxor Pb(Mg1/3Nb2/3)O3 (PMN) is…