相关论文: Phase stability of Au-Li binary systems studied us…

Interfaces are the key to next generation high energy batteries including solid state Li metal batteries. In solid state batteries, the buried nature of solid solid electrolyte electrode interfaces makes studying them difficult. Neutrons…

We develop and validate an interatomic potential for ruthenium based on the embedded atom method framework with the Finnis/Sinclair representation. We confirm that the new potential yields a stable hcp lattice with reasonable lattice and…

We develop a neural network model, based on the processes of high-energy heavy-ion collisions, to study and predict several experimental observables in Au+Au collisions. We present a data-driven deep learning framework for predicting…

Phosphorus has received recent attention in the context of high-capacity and high-rate anodes for lithium and sodium-ion batteries. Here, we present a first principles structure prediction study combined with NMR calculations which gives us…

Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics. In this work, we employ the DFT+U formalism to address the effects of local correlations due to…

This paper reports formation enthalpies of phases in the Al-Mn-Pd ternary alloy system as calculated from first principles using electronic density functional theory. We consider all crystal structures as reported in the assessed phase…

It is often assumed that the hydrogen atoms in the thiol groups of a benzene-1,4-dithiol dissociate when Au-benzene-1,4-dithiol-Au junctions are formed. We demonstrate, by stability and transport properties calculations, that this…

Au-Fe alloys are of immense interest due to their biocompatibility, anomalous hall conductivity, and applications in various medical treatment. However, irrespective of the method of preparation, they often exhibit a high-level of disorder,…

Context Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition and charge state and their potential roles in catalysis. The characterization of these clusters is…

A neuroevolution potential (NEP) for the ternary $\alpha$-Fe--C--H system was developed based on a database generated from spin-polarized density functional theory (DFT) calculations, achieving empirical potential efficiency with DFT…

Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…

We investigate the properties of clusters formed from two connected $\mathrm{Ge_{m}}$ cage-like clusters, such as experimentally synthesized $\mathrm{Au_3Ge_{18}^{5-}}$, using first-principles DFT methods. We focus particularly on…

Appropriate candidates of the metallic sheet used for the electrodes of diamond semiconductor are investigated using computational approaches based on density functional theory (DFT). For twenty kinds of metallic elements $x$, we modeled a…

Artificial neural network potentials (NNPs) have emerged as effective tools for understanding atomic interactions at the atomic scale in various phenomena. Recently, we developed highly transferable NNPs for {\alpha}-iron and…

We have investigated the lowest-energy structures and electronic properties of the Au$_n$(n=2-20) clusters based on density functional theory (DFT) with local density approximation. The small Au$_n$ clusters adopt planar structures up to…

With the rapid development of energy storage technology, high-performance solid-state electrolytes (SSEs) have become critical for next-generation lithium-ion batteries. These materials require high ionic conductivity, excellent…

Based on BFS model and using Monte Carlo simulation we confirms the de-alloying in immiscible Au/Ni(110) system, and the critical Au coverage when de-alloying happens is also consistent with experiments. At the same time our simulation show…

Amphiphilic phospholipids and nanoparticles functionalized with hydrophobic capping ligands have previously been extensively investigated for their capacity to self-assemble into Langmuir monolayers at the air/water interface. However,…

In recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and technology. As bulk gold crystallizes in the \textit{fcc} phase, surface effects can play an important role…

Structural, elastic and electronic band structure properties of A-15 type Nb-based intermetallic compounds Nb3B (B = Os, Pt, Au) have been revisited using first principles calculations based on the density functional theory (DFT). All these…