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Title: Recent developments and outstanding challenges in theory and modeling of liquid metals

Abstract

We review recent progress in accurately modeling properties related to liquid metals and alloys. In particular, we examine the ability to provide true material specific models, and to use those models to examine real quantities of interest. This includes properties such as equilibrium melting lines for pure systems, alloy phase diagrams, and crystal-melt interfacial properties. We also discuss the role of such calculations in relation to understanding crystal nucleation and solidification. As an example of the type of phenomena that we would like to be able to understand (and ultimately predict), we discuss recent experiments on the 'simple' eutectic system Al-Si, which has a complex solidification behavior, due to the facetted interfaces that occur in this system. Recent neutron scattering experiments suggest that there can be inhomogeneities in the melt, on the order of 10 nm in size, depending on the thermal history of the melt. Understanding this type of behavior requires more accurate descriptions of alloy systems than have been previously available, as well as new techniques and approaches similar to those developed in recent years for simpler systems.

Authors:
 [1];  [2];  [2]
  1. ORNL
  2. CNRS, Ecole des Mines, Nancy, France
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
932124
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Non-Crystalline Solids; Journal Volume: 353
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ALLOY SYSTEMS; ALLOYS; EUTECTICS; LIQUID METALS; MELTING; NEUTRONS; NUCLEATION; PHASE DIAGRAMS; SCATTERING; SIMULATION; SOLIDIFICATION

Citation Formats

Morris, James R, Dahlborg, U., and Calvo-Dahlborg, M. Recent developments and outstanding challenges in theory and modeling of liquid metals. United States: N. p., 2007. Web. doi:10.1016/j.jnoncrysol.2007.05.159.
Morris, James R, Dahlborg, U., & Calvo-Dahlborg, M. Recent developments and outstanding challenges in theory and modeling of liquid metals. United States. doi:10.1016/j.jnoncrysol.2007.05.159.
Morris, James R, Dahlborg, U., and Calvo-Dahlborg, M. Mon . "Recent developments and outstanding challenges in theory and modeling of liquid metals". United States. doi:10.1016/j.jnoncrysol.2007.05.159.
@article{osti_932124,
title = {Recent developments and outstanding challenges in theory and modeling of liquid metals},
author = {Morris, James R and Dahlborg, U. and Calvo-Dahlborg, M.},
abstractNote = {We review recent progress in accurately modeling properties related to liquid metals and alloys. In particular, we examine the ability to provide true material specific models, and to use those models to examine real quantities of interest. This includes properties such as equilibrium melting lines for pure systems, alloy phase diagrams, and crystal-melt interfacial properties. We also discuss the role of such calculations in relation to understanding crystal nucleation and solidification. As an example of the type of phenomena that we would like to be able to understand (and ultimately predict), we discuss recent experiments on the 'simple' eutectic system Al-Si, which has a complex solidification behavior, due to the facetted interfaces that occur in this system. Recent neutron scattering experiments suggest that there can be inhomogeneities in the melt, on the order of 10 nm in size, depending on the thermal history of the melt. Understanding this type of behavior requires more accurate descriptions of alloy systems than have been previously available, as well as new techniques and approaches similar to those developed in recent years for simpler systems.},
doi = {10.1016/j.jnoncrysol.2007.05.159},
journal = {Journal of Non-Crystalline Solids},
number = ,
volume = 353,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}