相关论文: Structural transformations in Cu, Ag, and Au metal…
Several static and dynamic properties of liquid Cu, Ag and Au at thermodynamic states near their respective melting points, have been evaluated by means of the orbital free ab-initio molecular dynamics simulation method. The calculated…
Additive manufacturing of a single crystalline metallic column is studied using molecular dynamics simulations. In the model, a melt pool is incrementally added and cooled to a target temperature under isobaric conditions to build a…
We present results of density-functional calculations on the magnetic properties of Cr, Mn, Fe and Co nano-clusters (1 to 9 atoms large) supported on Cu(001) and Cu(111). The inter-atomic exchange coupling is found to depend on competing…
We have synthesized PrPt$_4$Ag and PrPt$_4$Au compounds for the first time and report their crystal structure, as well as magnetic and physical properties in the temperature range of 1.9~K to 300~K. Both compounds are derived from the…
The size-dependent phase stability of gamma-Al2O3 was studied by large-scale molecular dynamics simulations over a wide temperature range from 300 to 900 K. For the gamma-Al2O3 crystal, a bulk transformation to alpha-Al2O3 by an FCC-to-HCP…
Sn-Ag-Cu (SAC) alloys are commonly recognized as lead-free solders employed in the electronics industry. However, some disadvantages in mechanical properties and their higher melting temperatures compared to Pb-Sn solders prompt new…
An approach based on He scattering is used to develop an atomic-level structural model for an epitaxially grown disordered sub-monolayer of Ag on Pt(111) at 38K. Quantum scattering calculations are used to fit structural models to the…
We present a novel approach for finding and evaluating structural models of small metallic nanoparticles. Rather than fitting a single model with many degrees of freedom, the approach algorithmically builds libraries of nanoparticle…
We construct a simple thermodynamic model to describe the melting of a supported metal nanoparticle with a spherically curved free surface both with and without surface melting. We use the model to investigate the results of recent…
In the nanometric scale, alloy nanomaterials behave as new materials since they are able to display structures and properties which are different from those of the pure metal nanostructures or bulk alloys. In this work, the compositional…
Thermoreversible sol-gel transitions in solutions of rod-like associating polymers are analyzed by computer simulations and by mean field models. The sol-gel transition is determined by the divergence of the cluster weight average. The…
While most of the experimental studies are dealing with partially oxidized metallic nanosolids, their behaviour is not well understood theoretically. To this end we utilized molecular dynamics simulation and charge-optimized many-body…
Two porous carbon-based samples doped with Au and Co are investigated. The neutron diffraction study reveals an amorphous structure of both samples. The Co-doped sample exhibits a long-range ferromagnetic (FM) ordering at 2.6 K. The NMR…
Classical molecular dynamics simulation with embedded atom method potential had been performed to investigate the surface structure and solidification morphology of aluminum nanoclusters Aln (n = 256, 604, 1220 and 2048). It is found that…
The melting-like transition in disordered sodium clusters Na_N, with N=92 and 142 is studied by using a first-principles constant-energy molecular dynamics simulation method. Na_142, whose atoms are distributed in two (surface and inner)…
We report on the thermoelectric properties of nickel doped Ag2-xNixTe (x = 0, 0.015, 0.025 & 0.055, 0.115, 0.155) nanostructures in the temperature (T) range of 5 K to 575 K. The electrical resistivity of Ag2Te nanostructure shows metallic…
In this paper, we employ evolutionary algorithm along with the full-potential density functional theory (DFT) computations to perform a comprehensive search for the stable structures of stoichiometric (WS2)n nano-clusters (n=1-9), within…
Local structure in the colossal thermal expansion material Ag$_3$[Co(CN)$_6$] is studied here using a combination of neutron total scattering and reverse Monte Carlo (RMC) analysis. We show that the large thermal variations in cell…
In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural…
The experimental critical temperature of systems of nanoparticles superconducting (Pb) and normal (Ag, Cu and Al) with a random distribution and sizes less than their respective coherence lengths, is governed by proximity effect as the…