Results 61 to 70 of about 81,085 (254)
Metals, 2022 Our current understanding of heterogeneous nucleation has been largely confined to the classical nucleation theory (CNT) that was postulated over 100 years ago based on a thermodynamic approach.
Hua Men, Zhongyun Fan
doaj +1 more source
Atomistic simulation of SrTiO3(001) surface relaxation [PDF]
, 1998 The (001) surface relaxation of the cubic perovskite SrTiO3 crystal has been studied using the shell model. The positions of atoms in several surface layers embedded in the electrostatic field of the remainder of the crystal are calculated.
Dorfman, Simon +4 more
core
Chemical potential of liquids and mixtures via Adaptive Resolution Simulation [PDF]
, 2014 We employ the adaptive resolution approach AdResS, in its recently developed Grand Canonical-like version (GC-AdResS) [Wang et al. Phys.Rev.X 3, 011018 (2013)], to calculate the excess chemical potential, $\mu^{ex}$, of various liquids and mixtures.
Agarwal, Animesh +3 more
core +2 more sources
Advanced Engineering Materials, Volume 27, Issue 6, March 2025.The stability criteria affecting the formation of high‐entropy alloys, particularly focusing in supersaturated solid solutions produced by mechanical alloying, are analyzed. Criteria based on Hume–Rothery rules are distinguished from those derived from thermodynamic relations. The formers are generally applicable to mechanically alloyed samples.
Javier S. Blázquez +5 more
wiley +1 more source
Towards Multi-Scale Modeling of Carbon Nanotube Transistors
, 2003 Multiscale simulation approaches are needed in order to address scientific and technological questions in the rapidly developing field of carbon nanotube electronics. In this paper, we describe an effort underway to develop a comprehensive capability for
Anantam, M. P. +3 more
core +1 more source
Thermoreflectance Detection of Point Defects Resulting from Focused Ion Beam Milling
Advanced Engineering Materials, EarlyView.Focused ion beam (FIB) milling is a common tool for nanoscale material processing, however irradiation damage, redeposition, and contamination can occur. We use several characterization tools to show FIB‐induced effects beyond 1 mm from the milled area.
Thomas W. Pfeifer +3 more
wiley +1 more source
PLoS ONE, 2019 Lamellar and hexagonal lipid structures are of particular importance in the biological processes such as membrane fusion and budding. Atomistic simulations of formation of these phases and transitions between them are computationally prohibitive, hence ...
Saeed Mortezazadeh +3 more
doaj +1 more source
Microsecond long atomistic simulation of supercooled water
, 2012 Supercooled water is a metastable phase of liquid water below the melting temperature. An interesting discussion recently developed on the relationship between crystallization rate and the time scales of equilibration within the liquid phase ...
Rao, Francesco, Shevchuk, Roman
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Monte Carlo adaptive resolution simulation of multicomponent molecular liquids [PDF]
, 2013 Complex soft matter systems can be efficiently studied with the help of adaptive resolution simulation methods, concurrently employing two levels of resolution in different regions of the simulation domain.
Delgado-Buscalioni, Rafael +5 more
core +2 more sources
Advanced Engineering Materials, EarlyView.The tribological behavior of 100Cr6 steel spheres textured via Vickers microindentation is evaluated under lubricated sliding by varying both dimple size and density. Fine and dense textures significantly reduce friction across all lubrication regimes, while large dimples increase it.
Farideh Davoodi +3 more
wiley +1 more source