Related papers: Surface-Induced Phase Transition During Coalescenc…
Density-functional tight-binding and classical molecular dynamics simulations are used to investigate the structural deformations and melting of planar carbon nano-clusters $C_{N}$ with N=2-55. The minimum energy configurations for…
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…
Diblock copolymers by virtue of the chemical dissimilarity between the constituting blocks exhibit microphase separation in the melt state. The phase separated melt can successfully be exploited to control the morphology of the final semi…
Being inspired by a recent study [V. Dimitriadis et al. Phys. Rev. B \textbf{92}, 064420 (2015)], we study the finite temperature magnetic properties of the spherical nanoparticles with core-shell structure including quenched (i) surface…
We simulate the melting of a 71 A diameter cluster of Cu. At low temperatures the crystal exhibits facets. With increasing temperatures the open facets pre-melt, the melted regions coalesce into a liquid envelope containing a crystalline…
Droplets impacting on a superheated surface can either exhibit a contact boiling regime, in which they make direct contact with the surface and boil violently, or a film boiling regime, in which they remain separated from the surface by…
The thermodynamic behavior of calcium oxide (\ce{CaO}) under high temperature and pressure conditions is critical for understanding the physics of planetary interiors. This study employs molecular dynamics (MD) simulations, including both…
The thermal decomposition behavior, the microstructural evolution and its influence on the mechanical properties of a supersaturated Cu Co solid solution with ~100 nm average grain size prepared by severe plastic deformation is investigated…
Characterizing the melting behaviour of monometallic nanoparticles is a great challenge from both the experimental and the theoretical point of view. To this end, we disclose a universal signature based on the cluster's pair distribution…
The high-temperature properties of the Al(111) surface are studied by molecular-dynamics simulation. This surface does not melt below the bulk melting point, but can be superheated. Superheating of metal surfaces has been recently observed…
In biomimetic and biological systems, interactions between surfaces are often mediated by adhesive molecules, nanoparticles, or colloids dispersed in the surrounding solution. We present here a general, statistical-mechanical model for two…
The phenomenon of electric breakdown poses serious challenge to the design of devices that operate under high gradient environments. Experimental evidence often points towards breakdown events that are accompanied by elevated temperatures…
Inelastic electron tunneling and surface-enhanced optical spectroscopies at the molecular scale require cryogenic local temperatures even under illumination - conditions that are challenging to achieve with plasmonically resonant metallic…
Here we show that, despite a massive incident flux of energetic species, plasmas can induce transient cooling of a material surface. Using time-resolved optical thermometry in-situ with this plasma excitation, we reveal the novel underlying…
Magnetic study on La2CoMnO6 nanoparticles revealed multiple magnetic transitions at 218 K, 135 K and below 38 K and the nature of the low temperature transition was unclear [J Appl Phys 111, 024102 2012]. Presence of mixed valance states of…
Further development of nuclear power plant technology relies heavily on materials durability under operating conditions. Estimating the materials performance in the operando tests is crucial. In this paper, the mechanical behavior of thin…
Vacuum breakdowns in particle accelerators and other devices operating at high electric fields is a common problem in the operation of these devices. It has been proposed that the onset of vacuum breakdowns is associated with appearance of…
By combining first principles transition state location and molecular dynamics simulation, we unambiguously identify a carbon atom approaching induced bridging metal structure formation on Cu (111) surface, which strongly modify the carbon…
FePt nanoparticles are known to exhibit reduced L1$_0$ order with decreasing particle size. The reduction in order reduces the magnetic anisotropy and the thermal stability of the direction of magnetization of the particle. The phenomenon…
We report CO-induced lifting of the hexagonal surface reconstruction on Au (001). Using in-situ surface x-ray scattering, we determined a pressure-temperature phase diagram for the reconstruction and measured the dynamical evolution of the…