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

2011
Wang N; Kalay Y E; Trivedi R . 2011. Eutectic-to-metallic glass transition in the Al-Sm system. Acta Materialia. 59:6604-6619. abstract
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Wu S; Kramer M J; Fang X W; Wang S Y; Wang C Z; Ho K M; Ding Z J; Chen L Y . 2011. Structural and dynamical properties of liquid Cu(80)Si(20) alloy studied experimentally and by ab initio molecular dynamics simulations. Physical Review B. 84:134208. abstract
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Gordon P A; Neeraj T; Mendelev M I . 2011. Screw dislocation mobility in BCC Metals: a refined potential description for alpha-Fe. Philosophical Magazine. 91:3931-3945. abstract
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Liu A C Y; Paganin D M; Bourgeois L; Nakashima P N H; Ott R T; Kramer M J . 2011. Quantitative microscopic measurement of void distribution in shear bands in Zr(66.7)Cu(33.3) metallic glass. Physical Review B. 84:094201. abstract
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Hao S G; Wang C Z; Li M Z; Napolitano R E; Ho K M . 2011. Dynamic arrest and glass formation induced by self-aggregation of icosahedral clusters in Zr(1-x)Cu(x) alloys. Physical Review B. 84:064203. abstract
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Fang X W; Wang C Z; Yao Y X; Ding Z J; Ho K M . 2011. Competition between fcc and icosahedral short-range orders in pure and samarium-doped liquid aluminum from first principles. Physical Review B. 83:224203. abstract
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Huang L; Fang X W; Wang C Z; Kramer M J; Ding Z J; Ho K M . 2011. Medium-range icosahedral order in quasicrystal-forming Zr2Pd binary metallic glass. Applied Physics Letters. 98:231906. abstract
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Fang X W; Wang C Z; Yao Y X; Ding Z J; Ho K M . 2011. Signature of Al11Sm3 fragments in undercooled Al90Sm10 liquid from ab initio molecular dynamics simulations. Journal of Physics-Condensed Matter. 23:235104. abstract
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Mauro N A; Wessels V; Bendert J C; Klein S; Gangopadhyay A K; Kramer M J; Hao S G; Rustan G E; Kreyssig A; Goldman A I; Kelton K F . 2011. Short- and medium-range order in Zr80Pt20 liquids. Physical Review B. 83:184109. abstract
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Huang L; Wang C Z; Ho K M . 2011. Structure and dynamics of liquid Ni36Zr64 by ab initio molecular dynamics. Physical Review B. 83:184103. abstract
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