Related papers: Structural transformations in Cu, Ag, and Au metal…
Layered chalcogenides including Bi2Te3, Sb2Te3, Bi-Sb-Te ternary alloys and heterostructures are known as great thermoelectric, topological insulators and recently highlighted as plasmonic building blocks beyond noble metals. Here, we…
We predict the structures of neutral gas-phase gold clusters ($Au_n$, $n$ = 5$-$13) at finite temperatures based on free-energy calculations obtained by replica-exchange ab initio molecular dynamics. The structures of neutral…
The ultrathin one-dimensional sp3 diamond nanothreads (NTHs), as successfully synthesised recently, have greatly augmented the interests from the carbon community. In principle, there can exist different stable NTH structures. In this work,…
Using first principles calculations based on density functional theory, we study the geometric, electronic, and magnetic properties of Pt, Ni and Co-based half Heusler alloys, namely, Pt$BC$, Ni$BC$ and Co$BC$ ($B$ = Cr, Mn and Fe; $C$ =…
We study the coalescence of nanoscale metal clusters in an inert-gas atmosphere using constant-energy molecular dynamics. The coalescence proceeds via atomic diffusion with the release of surface energy raising the temperature. If the…
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In…
Hybrid metallic nanoalloys combining plasmonic and catalytic metals are essential for developing advanced photocatalysts. A promising design called core-satellites comprises a spherical nanogold dotted with smaller transition-metal…
We studied solid solution effects on the mechanical properties of nanocrystalline (NC) $\mathrm{Pd}_{\mathrm{100-x}} \mathrm{Au}_{\mathrm{x}}$ alloys ($0 \leq \mathrm{x} < 50 \mathrm{at.\%}$) at the low end of the nanoscale. Concentration…
One account of two-dimensional (2D) structural transformations in 2D ferroelectrics predicts an evolution from a structure with Pnm2$_1$ symmetry into a structure with square P4/nmm symmetry and is consistent with experimental evidence,…
High-entropy alloy nanoparticles synthesized via laser ablation in liquid are promising for catalysis due to their ability to form simple solid solutions despite chemical complexity. In this study, noble metal HEA NPs (CuPdAgPtAu) are…
The temperature evolution of the crystal and magnetic structures of ferroelectric sulfide AgCrS2 have been investigated by means of neutron scattering. AgCrS2 undergoes at TN = 41.6 K a first-order phase transition, from a paramagnetic…
Tribological properties of materials play an important role in engineering applications. Up to now, a number of experimental studies have identified correlations between tribological parameters and the mechanical response. Using molecular…
Zn nanoclusters (NCs) are deposited by Low-energy cluster beam deposition technique. The mechanism of oxidation is studied by analysing their compositional and morphological evolution over a long span of time (three years) due to exposure…
The characteristic microstructure of Sm(Co,Fe,Cu,Zr)$_z$ alloys with SmCo$_5$ cell walls in Sm$_2$Co$_{17}$ cells, all intersected by Zr-rich platelets, makes them some of the best performing high-temperature permanent magnets. Plentiful…
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…
The structure of oxide-supported metal nanoclusters plays an essential role in their sharply enhanced catalytic activity over bulk metals. Simulations provide the atomic-scale resolution needed to understand these systems. However, the…
A continuum, post-deposition mesoscopic model of a Moir\'e-regulated self-assembly of metal nanoclusters on a twisted bilayer graphene is presented. Quasi-two-dimensional nanocluster-like steady states at a low adsorbate coverage are…
We describe a simple model for the melting and optical properties of a DNA/gold nanoparticle aggregate. The optical properties at fixed wavelength change dramatically at the melting transition, which is found to be higher and narrower in…
The equations of state at room temperature as well as the energies of crystal structures up to pressures exceeding 100 GPa are calculated for Na and K . It is shown that the allowance for generalized gradient corrections (GGA) in the…
In recent years there has been a number of proposals of thermal devices operating in the near-field regime that make use of phase-transition materials. Here, we present a theoretical study of near-field thermal diodes and transistors that…