Related papers: Dynamic Metal-Support Interaction Dictates Cu Nano…
The pretransitional behavior of dodecylcyanobiphenyl (12CB) (isotropic-smectic-A-solid mesomorphism) with $d = 50$ nm $BaTiO_3$ nanoparticles (NPs) linked the cubic phase was monitored via temperature studies of dielectric constant. Tests…
We study the underpotential deposition of Cu on single-crystal Au(111) electrodes in sulfate-containing electrolytes by a combination of computational statistical-mechanics based lattice-gas modeling and experiments. The experimental…
We present the development and applications of a quadratic Spectral Neighbor Analysis Potential (q-SNAP) for ferromagnetic cobalt. Trained on Density Functional Theory calculations using the Perdew-Burke-Ernzerhof (DFT-PBE) functional, this…
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…
In this work we investigate the dissociation of CO$_2$ on Cu(110) by performing density functional theory calculations using the vdW-DF2 exchange-correlation functional, with a potential energy surface parameterized using artificial neural…
Carbon-supported nanoparticles have been used widely as efficient catalysts due to their enhanced surface-to-volume ratio. To investigate their structure-property relationships, acquiring 3D elemental distribution is highly required. Here,…
We consider the surface melting of metal nanowires by solving a phenomenological two-parabola Landau model and by conducting molecular dynamics simulations of nickel and aluminium nanowires. The model suggests that surface melting will…
The conversion of CO2 into high-value chemicals through a photoreduction reaction in water is a promising route to reduce the dependence on fossil fuels. Ag nanoparticles can drive this reaction via localized surface plasmon resonance, but…
Determining the melting curves of materials up to high pressures has long been a challenge experimentally and theoretically. A large class of materials, including most metals, has been shown to exhibit hidden scale invariance, an…
In the framework of swift heavy ion - matter interaction, the thermal spike has proved its worth since nearly two decades. This paper deals with the necessary refinement of the computation due to the kind of materials involved i.e.…
The melting and crystallization of Al50Ni50} are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the particles. Systems in a slab geometry are…
Surface chemistry is important across diverse fields such as corrosion and nanostructure synthesis. Unfortunately, many as-synthesized nanomaterials, including partially dealloyed nanoparticle catalysts for fuel cells, with highly active…
Diffusion of Cu adatoms and dimers on Cu(111) and Ag(111) surfaces is analyzed basing on ab-initio surface potentials. As compared to the simple single adatom jumps that alternate between two states, dimers undergo more complex diffusion…
Ni-based superalloy Inconel-718 is ubiquitous in metal 3D printing where high cooling rate and thermal gradient are present. These manufacturing conditions are conducive to high initial dislocation density and porosity or void in the…
Deterministic enhancement of the superconducting (SC) critical temperature $T_c$ is a long-standing goal in material science. One strategy is engineering a material at the nanometer scale such that quantum confinement strengthens the…
Present work was aimed to investigate the effect of nitriding time; 1, 1.5, 2.5 & 3.5 h, on surface characteristics & mechanical properties (surface nano-hardness, hardness Vickers, and adhesion) of AISI M2 tool steel. Mechanically…
Aiming at developing high thermal conductivity copper/diamond composite, an unconventional approach applying self-assembled monolayer (SAM) prior to the high-temperature sintering of copper/diamond composite was utilized to enhance the…
Optical metasurfaces composed of metallic or dielectric scatterers (meta-atoms) promise a powerful way of tailoring light-matter interactions. Phase-change materials (PCMs) are prime candidates for non-volatile resonance tuning of…
Adsorption of a molecule or group with an atom which is less electronegative than oxygen (O) and directly interacting with the surface is very relevant to development of PtM (M=3d-transition metal) catalysts with high activity. Here, we…
We investigated the complete thermodynamic cycle of aluminium nanoparticles through classical molecular dynamics simulations, spanning a wide size range from 200 atoms to 11000 atoms. The aluminium-aluminium interactions are modelled using…