相关论文: Development of interatomic potential appropriate f…
The temporal evolution of step-edge fluctuations under electromigration conditions is analysed using a continuum Langevin model. If the electromigration driving force acts in the step up/down direction, and step-edge diffusion is the…
Background: Recent experiments on beta-delayed fission reported an asymmetric mass yield in the neutron-deficient nucleus 180Hg. Earlier experiments in the mass region A=190-200 close to the beta-stability line, using the (p,f) and…
We analyze parameter sensitivities of the mapped interacting boson model (IBM) and boson-fermion-fermion model (IBFFM) in the description of $\beta$-decay properties of the even-mass neutron-deficient Ge and As, and neutron-rich Zr and Mo…
In this work, we investigate the excited-state solute and solvation structure of $\mathrm{[Ru(bpy)_3]^{2+}}$, $\mathrm{[Fe(bpy)_3]^{2+}}$, $\mathrm{[Fe(bmip)_2]^{2+}}$ and $\mathrm{[Cu(phen)_2]^{+}}$ (bpy=2,2'-pyridine;…
Controlling electrochemical reactivity requires a detailed understanding of the charging behavior and thermodynamics of the electrochemical interface. Experiments can independently probe the overall charge response of the electrochemical…
Vacancy is one of the most frequent defects in metals. We study the impacts of magnetism on vacancy formation properties in fcc Ni, and in bcc and fcc Fe, via density functional theory (DFT) and effective interaction models combined with…
The bond dissociation energies of a set of 44 3d transition metal-containing diatomics are computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a correlated sampling technique. We investigate molecules with H, N,…
Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys like quasicrystals, however,…
We perform numerical simulations of trapped $^{171}$Yb$^+$ ions that are buffer gas cooled by a cold cloud of $^6$Li atoms. This species combination has been suggested to be the most promising for reaching the quantum regime of interacting…
A high dimensional artificial neural network interatomic potential for Mo is developed. To train and validate the potential density functional theory calculations on structures and properties that correlate to fracture, such as elastic…
Finding the best model to describe the {\alpha}-decay process is an old and ongoing challenge in nuclear physics. The present work systematically studied {\alpha}-decay half-lives for the favored ground-state-to-ground-state transitions of…
Monolayer Fe$_2$C is expected to possess strong electronic correlations, which can significantly contribute to electronic and magnetic properties. In this work we consider electronic and magnetic properties of MXene Fe$_2$C within the…
We study the kinetics of the redistribution of impurity atoms in the elastic fields of dislocations by computer simulation methods. A work consists of several stages. The first is the simulation of a dislocation core structure with a…
The anomalous transport and thermodynamic properties in the quantum-critical region, in the cuprates, and in the quasi-two dimensional Fe-based superconductors and heavy-fermion compounds, have the same temperature dependences. This can…
The aim of this study is to analyze the stability of Alfven Eigenmodes (AE) in the China Fusion Engineering Test Reactor (CFETR) plasma for steady state operations. The analysis is done using the gyro-fluid code FAR3d including the effect…
CaCu$_3$Fe$_4$O$_{12}$ exhibits a temperature-induced transition from a ferrimagnetic-insulating phase, in which Fe appears charge disproportionated, as Fe$^{3+}$ and Fe$^{5+}$, to a paramagnetic-metallic phase at temperatures above 210 K,…
Neural network potentials trained on quantum-mechanical data can calculate molecular interactions with relatively high speed and accuracy. However, neural network potentials might exhibit instabilities, nonphysical behavior, or lack…
We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the…
First-principles based on density functional theory is used to study the phase stability, elastic, magnetic, and electronic properties of cubic (c)-Fe$_4$C. Our results show that c-Fe$_{4}$C has a ferromagnetic (FM) ground state structure…
Slip transmission across $\alpha-\beta$ interfaces is of great significance in understanding the strength of $\alpha-\beta$ Ti alloys for aerospace applications. Molecular statics (MS) and molecular dynamics (MD) simulations were conducted…