Calculation of solid-liquid interfacial free energy: A classical nucleation theory based approach

2006 ◽  
Vol 124 (12) ◽  
pp. 124707 ◽  
Author(s):  
Xian-Ming Bai ◽  
Mo Li
Keyword(s):  
Free Energy ◽  
Interfacial Free Energy ◽  
Nucleation Theory ◽  
Classical Nucleation Theory ◽  
Solid Liquid

Nucleation and the Solid–Liquid Interfacial Free Energy

MRS Bulletin ◽  
2004 ◽  
Vol 29 (12) ◽  
pp. 945-950 ◽  
Author(s):  
David T. Wu ◽  
László Gránásy ◽  
Frans Spaepen
Keyword(s):  
Free Energy ◽  
Interfacial Free Energy ◽  
Current Understanding ◽  
Nucleation Theory ◽  
Simulation Data ◽  
Solid Liquid

AbstractThis article reviews the current understanding of the fundamentals of nucleation theory and its use to extract values for the solid–liquid interfacial free energy from experimental and simulation data.

The Effects of Si on the Nucleation Kinetics of Ferrite in Dual Phase Steels

2007 ◽  
Vol 26-28 ◽  
pp. 1307-1310 ◽  
Author(s):  
Sang Hwan Lee ◽  
Kyung Jong Lee
Keyword(s):  
Free Energy ◽  
Interfacial Energy ◽  
Free Energy Change ◽  
Nucleation Theory ◽  
Energy Change ◽  
Classical Nucleation Theory ◽  
Nucleation Kinetics ◽  
Kinetics Of ◽  
Volume Free Energy Change ◽  
Thermodynamic Factors

It is generally accepted that Si promotes kinetics of polygonal ferrite due to thermodynamic factors such as Ae3 and maximum amount of ferrite formed. However, in this study, it was found that the difference between the measured rates of ferrite formation in C-Mn steel and Si added steel was much larger than that expected considering only thermodynamic factors. The classical nucleation theory with pillbox model was adopted to figure out what is the most controlling factor in formation of ferrite. The volume free energy change was calculated by use of the dilute solution model. The diffusivity of carbon (DC) was formulated as functions of C, Mn and Si by using experimental data. It was found that the volume free energy change was still predominant but the kinetic factors such as interfacial energy and the diffusivity of carbon by addition of Si were not negligible at lower undercooling. However, with increasing undercooling, the diffusivity of C was the most effective on the ferrite kinetics, though the ambiguity of treating interfacial energy was not yet clear.

Quantitative Evaluation of the Interfacial Free Energies at A Solid-Liquid Lamellar Eutectic Interface

1981 ◽  
Vol 12 ◽  
Author(s):  
W. F. Kaukler ◽  
J. W. Rutter
Keyword(s):  
Free Energy ◽  
Solid Phase ◽  
Interfacial Free Energy ◽  
Eutectic System ◽  
Liquid Interfaces ◽  
Free Energies ◽  
Two Phases ◽  
Interfacial Free Energies ◽  
The Individual ◽  
Solid Liquid

The solid-liquid interfacial free energies of each of the individual phases comprising the eutectic system, Carbon Tetrabromide-Hexachloroethane, were measured as a function of composition using a “grain boundary groove” technique. Thermodynamic data were combined with groove shape measurements made from high resolution optical photomicrographs of the solid-liquid interfaces to give the interfacial free energy data. An interfacial free energy balance at the eutectic trijunction was performed to obtain all the forces acting on that point. The three interphase interfacial free energies at the eutectic trijunctions as well as a solid-solid phase boundary torque were evaluated.It was found that the solid-liquid interfacial free energies of the two phases of the eutectic could be evaluated from photomicrographs of growing or stationary eutectic interfaces. In addition, it was found that for a substantial range of freezing conditions the eutectic interface shape can be predicted from a knowledge of the interfacial free energies alone.

scholarly journals Molecular-dynamics simulations of urea nucleation from aqueous solution

2014 ◽  
Vol 112 (1) ◽  
pp. E6-E14 ◽  
Author(s):  
Matteo Salvalaglio ◽  
Claudio Perego ◽  
Federico Giberti ◽  
Marco Mazzotti ◽  
Michele Parrinello
Keyword(s):  
Aqueous Solution ◽  
Free Energy ◽  
Molecular Simulations ◽  
Finite Size ◽  
Nucleation Theory ◽  
Classical Nucleation Theory ◽  
Science And Engineering ◽  
Finite Size Effects ◽  
Dynamics Simulations ◽  
Insight Into

Despite its ubiquitous character and relevance in many branches of science and engineering, nucleation from solution remains elusive. In this framework, molecular simulations represent a powerful tool to provide insight into nucleation at the molecular scale. In this work, we combine theory and molecular simulations to describe urea nucleation from aqueous solution. Taking advantage of well-tempered metadynamics, we compute the free-energy change associated to the phase transition. We find that such a free-energy profile is characterized by significant finite-size effects that can, however, be accounted for. The description of the nucleation process emerging from our analysis differs from classical nucleation theory. Nucleation of crystal-like clusters is in fact preceded by large concentration fluctuations, indicating a predominant two-step process, whereby embryonic crystal nuclei emerge from dense, disordered urea clusters. Furthermore, in the early stages of nucleation, two different polymorphs are seen to compete.

THE PREPARATION OF SODIUM CHLORIDE OF LARGE SPECIFIC SURFACE

1952 ◽  
Vol 30 (5) ◽  
pp. 448-453 ◽  
Author(s):  
A. Craig ◽  
R. McIntosh
Keyword(s):  
Free Energy ◽  
Sodium Chloride ◽  
Specific Surface ◽  
Interfacial Free Energy ◽  
Moist Air ◽  
A Value ◽  
The One ◽  
Solid Liquid ◽  
Fundamental Units

A procedure is outlined by which sodium chloride particles of specific surface up to 50 m2 per gm. may be prepared. The particles form in chains and are found to lose area rapidly in moist air. The fundamental units of the chain do not appear cubic. Single cubic particles or chains of cubic particles also have been prepared. The one sample identified as this type had a specific surface of 18 m2 per gm. The sintering in moist air appears to occur by a process of solution and recrystallization. A value of the interfacial free energy solid–liquid is calculated from the data.

Calculation of Liquid–Solid Interfacial Free Energy in Pb–Cu Binary Immiscible System

2016 ◽  
Vol 71 (11) ◽  
pp. 1073-1077 ◽  
Author(s):  
Hong-shan Li ◽  
Sheng-gang Zhou ◽  
Yong Cao
Keyword(s):  
Free Energy ◽  
Binary System ◽  
Physical Model ◽  
Interfacial Free Energy ◽  
Theoretical Formula ◽  
Immiscible System ◽  
Energy Theory ◽  
Experimental Values ◽  
Two Parameters ◽  
Solid Liquid

AbstractBased on the solid–liquid interfacial free energy theory of the complex Warren binary & pseudo-binary system and through the simplification of it by taking Pb–Cu binary system as an example, the physical model for it in binary immiscible system can be obtained. Next, its thermodynamic formula is derived to obtain a theoretical formula that only contains two parameters, and comparisons are made with regard to γSL calculated values and experimental values of MPE (multiphase equilibrium method) under several kinds of temperatures. As manifested in the outcomes, the improved physical model and theoretical formula will become not only easy to understand but also simple for calculation (the calculated value of γSL depends on two parameters, i.e. temperature and percentage composition of Cu atom). It can be treated as the foundation of application for the γSL calculation of liquid–solid interfacial free energy in other immiscible systems.

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