Density Expansions of the Reduced Distribution Functions and the Excess Free Energy for Plasma with Coulomb and Short-Range Interactions

1999 ◽  
Vol 39 (1-2) ◽  
pp. 181-184 ◽  
Author(s):  
T. Kahlbaum
Keyword(s):  
Free Energy ◽  
Short Range ◽  
Excess Free Energy ◽  
Distribution Functions ◽  
Density Expansions ◽  
Reduced Distribution Functions

Characterization of Textured Aluminum Lines and Modelling of Stress Voiding

1994 ◽  
Vol 343 ◽  
Author(s):  
S.C. Wardle ◽  
B.L. Adams ◽  
C.S. Nichols ◽  
D.A. Smith
Keyword(s):  
Free Energy ◽  
Excess Free Energy ◽  
Mean Field ◽  
High Energy ◽  
Polycrystalline Structure ◽  
Field Approach ◽  
Bamboo Structure ◽  
Automated Technique ◽  
Theory And Modeling

ABSTRACTIt is well known from studies of individual interfaces that grain boundaries exhibit a spectrum of properties because their structure is misorientation dependent. Usually this variability is neglected and properties are modeled using a mean field approach. The limitations inherent in this approach can be overcome, in principle, using a combination of experimental techniques, theory and modeling. The bamboo structure of an interconnect is a particularly simple polycrystalline structure that can now be readily characterized experimentally and modeled in the computer. The grain misorientations in a [111] textured aluminum line have been measured using the new automated technique of orientational imaging microscopy. By relating boundary angle to diffusivity the expected stress voiding failure processes can be predicted through the link between misorientation angle, grain boundary excess free energy and diffusivity. Consequently it can be shown that the high energy boundaries are the favored failure sites thermodynamically and kinetically.

Higher Order Conditional Probabilities and Thermodynamics of Binary Molten Alloys

1997 ◽  
Vol 11 (02n03) ◽  
pp. 93-106 ◽  
Author(s):  
O. Akinlade
Keyword(s):  
Free Energy ◽  
Experimental Evidence ◽  
Cluster Model ◽  
Excess Free Energy ◽  
Higher Order ◽  
Thermodynamic Quantities ◽  
Equiatomic Composition ◽  
Conditional Probabilities ◽  
Energy Of Mixing ◽  
Free Energy Of Mixing

The recently introduced four atom cluster model is used to obtain higher order conditional probabilities that describe the atomic correlations in some molten binary alloys. Although the excess free energy of mixing for all the systems studied are almost symmetrical about the equiatomic composition, most other thermodynamic quantities are not and thus, the study enables us to explain the subtle differences in their physical characteristics required to describe the mechanism of the observed strong heterocoordination in Au–Zn or homocoordination in Cu–Ni within the same framework. More importantly, we obtain all calculated quantities for the whole concentration range thus complimenting experimental evidence.

scholarly journals Monte Carlo simulations of the electron short-range quantum ordering in Coulomb systems and the “fermionic sign problem”.

2021 ◽  
Author(s):  
Vladimir S Filinov ◽  
Pavel Levashov ◽  
Alexander Larkin
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Path Integral ◽  
Short Range ◽  
Coulomb Systems ◽  
Thermodynamic Characteristics ◽  
Distribution Functions ◽  
Path Integral Monte Carlo ◽  
Path Integral Representation ◽  
Sign Problem

Abstract To account for the interference effects of the Coulomb and exchange interactions of electrons the new path integral representation of the density matrix has been developed in the canonical ensemble at finite temperatures. The developed representation allows to reduce the notorious ``fermionic sign problem'' in the path integral Monte Carlo simulations of fermionic systems. The obtained results for pair distribution functions in plasma and uniform electron gas demonstrate the short--range quantum ordering of electrons associated in literature with exchange--correlation excitons. The charge estimations show the excitonic electric neutrality. Comparison of the internal energy with available ones in the literature demonstrates that the short range ordering does not give noticeable contributions in integral thermodynamic characteristics. This fine physical effect was not observed earlier in the standard path integral Monte Carlo simulations.

Surfaces, Interfaces, and Changing Shapes in Multilayered Films

MRS Bulletin ◽  
1999 ◽  
Vol 24 (2) ◽  
pp. 39-43 ◽  
Author(s):  
Daniel Josell ◽  
Frans Spaepen
Keyword(s):  
Free Energy ◽  
Excess Free Energy ◽  
External Pressure ◽  
Electronic Density ◽  
Spherical Drop ◽  
Crystal Anisotropy ◽  
Fundamental Quantity ◽  
The Difference ◽  
Image Position ◽  
Work Done

It is generally recognized that the capillary forces associated with internal and external interfaces affect both the shapes of liquid-vapor surfaces and wetting of a solid by a liquid. It is less commonly understood that the same phenomenology often applies equally well to solid-solid or solid-vapor interfaces.The fundamental quantity governing capillary phenomena is the excess free energy associated with a unit area of interface. The microscopic origin of this excess free energy is often intuitively simple to understand: the atoms at a free surface have “missing bonds”; a grain boundary contains “holes” and hence does not have the optimal electronic density; an incoherent interface contains dislocations that cost strain energy; and the ordering of a liquid near a solid-liquid interface causes a lowering of the entropy and hence an increase in the free energy. In what follows we shall show how this fundamental quantity determines the shape of increasingly complex bodies: spheres, wires, thin films, and multilayers composed of liquids or solids. Crystal anisotropy is not considered here; all interfaces and surfaces are assumed isotropic.Consideration of the equilibrium of a spherical drop of radius R with surface free energy γ shows that pressure inside the droplet is higher than outside. The difference is given by the well-known Laplace equation:This result can be obtained by equating work done against internal and external pressure during an infinitesimal change of radius with the work of creating a new surface.

An efficient method for computing excess free energy of liquid

2017 ◽  
Vol 61 (1) ◽  
pp. 135-140 ◽  
Author(s):  
Jianing Song ◽  
Linqiong Qiu ◽  
John Z. H. Zhang
Keyword(s):  
Free Energy ◽  
Efficient Method ◽  
Excess Free Energy
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