Structures and Dynamics in Condensed Systems

Personnel

Project Leader(s):
Matthew Kramer

Principal Investigators:
Alan Goldman, Matthew Kramer, Mikhail Mendelev, Ralph Napolitano, Ryan Ott, Xueyu Song, Cai-Zhuang Wang,

Postdoctoral Research Associates:
Shaogang Hao

Overview

This project concentrates on developing quantitative, self-consistent structural descriptions of liquid and amorphous states in metallic systems. Our research moves beyond static structural descriptions towards a detailed thermodynamic understanding of liquid and amorphous states, consistent with structural models. Binary alloys are emphasized to more accurately describe local structure. Moreover, the capabilities of the Materials Preparation Center are utilized to synthesize high-purity alloys having precise composition control. Experimental methods, atomistic simulations, and fundamental theoretical predictions are integrated for the measurement of structure, chemistry, and macroscopic thermodynamic properties in selected liquid and amorphous Al- and Zr-based model systems.

This project utilizes DOE-supported x-ray and neutron sources to capture structural- and chemically-specific details about short- and medium-range order in disordered systems. In addition, targeted scattering data are used to support efforts to develop highly accurate inter-atomic potentials. Simulation approaches include ab initio, constrained reverse Monte Carlo, and classical molecular dynamics using both pair-wise and, more importantly, many-body inter-atomic potentials, including tight-binding and embedded-atom method approaches. A new "embedded-cluster" method for ab initio calculations is pursued to mitigate the artifacts created by periodic boundary conditions of conventional first-principles methods. Combined with experimental data, simulations ultimately allow us to predict—e.g., changes in temperature, strain, or composition—alterations in local and long-range atomic ordering, leading to different disordered structures or perhaps highly-correlated phase transformations.

Highlights

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Publications

2014
Debela T T; Wang X D; Cao Q P; Zhang D X; Wang S Y; Wang C Z; Jiang J Z . 2014. Atomic structure evolution during solidification of liquid niobium from ab initio molecular dynamics simulations. Journal of Physics-Condensed Matter. 26:055004. abstract
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Park E S; Kim H J; Bae J C; Huh M Y . 2014. Effect of stress states on the deformation behavior of Cu-based bulk metallic glass in the supercooled liquid region. Journal of Alloys and Compounds. 586:S31-S35. abstract
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Park E S; Kim H J; Bae J C; Huh M Y . 2014. Effect of stress states on the deformation behavior of Cu-based bulk metallic glass in the supercooled liquid region. Journal of Alloys and Compounds. 586:S31-S35. abstract
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Zhang F; Mendelev M I; Zhang Y; Wang C Z; Kramer M J; Ho K M . 2014. Effects of sub-T-g annealing on Cu64.5Zr35.5 glasses: A molecular dynamics study. Applied Physics Letters. 104:061905. abstract
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Fang X W; Huang L; Wang C Z; Ho K M; Ding Z J . 2014. Structure of Cu64.5Zr35.5 metallic glass by reverse Monte Carlo simulations. Journal of Applied Physics. 115:053522. abstract
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Wang T; Cullinan T E; Napolitano R E . 2014. A new method for measuring the thermodynamic properties of undercooled liquid and amorphous Cu-Zr alloys. Acta Materialia. 62:188-196. abstract
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Shen B; Liu C Y; Jia Y; Yue G Q; Ke F S; Zhao H B; Chen L Y; Wang S Y; Wang C Z; Ho K M . 2014. Molecular dynamics simulation studies of structural and dynamical properties of rapidly quenched Al. Journal of Non-Crystalline Solids. 383:13-20. abstract
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2013
Mukherjee P; Jiang X J; Wu Y Q; Kramer M J; Shield J E . 2013. Nucleation-Suppressed Phase Stabilization in Fe-Au Nanoparticles. Journal of Physical Chemistry C. 117:24071-24078. abstract
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Park E S; Kim D H; Kim H J; Bae J C; Huh M Y . 2013. Plastic stress-strain behavior of a Zr-based bulk metallic glass at high strain rates in the supercooled liquid region. Materials Science and Engineering a-Structural Materials Properties Microstructure and Processing. 574:54-59. abstract
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Royer Z L; Tackes C; LeSar R; Napolitano R E . 2013. Coil optimization for electromagnetic levitation using a genetic like algorithm. Journal of Applied Physics. 113:214901. abstract
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