Innovative & Complex Metal-Rich Materials

Personnel

Project Leader(s):
Gordon Miller

Principal Investigators:
John Corbett, Gordon Miller

Postdoctoral Research Associates:
Shalabh Gupta, Sarojalochan Samal, Volodymyr Smetana, Hui Wang

Overview

The goal of this project is the discovery and understanding of new, complex metal-rich solids. The effort brings together two solid-state chemists (Corbett, Miller) and a surface chemist (Thiel) to address fundamentals of designing and perfecting atom- and energy-efficient synthetic methods for new, complex metal-rich materials. These materials provide rich potential for new thermoelectrics, magneto-responsive processes, molecular storage, and coatings. This research team combines expertise in high-temperature synthesis, diffraction and structural analysis, ultra-high vacuum science, electronic structure theory, and surface characterization to study complex bulk and surface structures. The strength of the scientific components is demonstrated by past work on bulk structure and surfaces of quasicrystals, and on bulk Zintl phases. If successful, this project will uncover a wealth of new solid-state phases, and develop general principles for understanding their stability and properties, both bulk and surface.

The highly-interwoven topics in this project are:

  • To discover and design new materials. Our strategy is to combine experiment, viz. exploratory synthesis and temperature-dependent structure determinations, with electronic structure theory to uncover and ultimately design new families of intermetallic phases and to understand the factors that stabilize both new and known phases. In the next three years, for example, we will elucidate precise atomic distributions in complex intermetallic phases, e.g., gamma-brass structures incorporating 3d elements, e.g., Pd-Zn-Al and Mn-Ga-Sn, and quasicrystal approximants, that will establish chemical guidelines for designing new ternary systems, especially those showing quasiperiodicity and potentially interesting itinerant magnetism. We will also investigate how relativistic effects influence and control structure, bonding, and stabilities of intermetallic phases that incorporate 6th period elements, e.g., distinguishing Hg from Tl in BaHg2Tl2 and the new families of gold cluster networks (J. Corbett, G. Miller).
  • To understand surface stability and surface properties of complex metal-rich solids. We will experimentally investigate microscopic and mesoscopic morphology, atomic locations, interfacial growth, friction, and chemical reactivity of Pd-Zn-Al quasicrystals. We will apply the tools developed for the bulk phases, to obtain and understand the surfaces. As an example, theoretical aids for understanding stability, structural features and chemical bonding of complex intermetallic systems will be developed. (P. Thiel, J. Corbett, G. Miller).
  • To establish structure-property relationships. We will establish these for complex metal-rich materials in the bulk and at their surfaces as related to both fundamental as well as practical issues, e.g., thermoelectrics, magnetocalorics, hydrogen storage, tribology, and structural behavior. In the next three years, we will study insertion of interstitial atoms, e.g., hydrogen in La-Al phases, or lattice substitution of selected heteroatoms. (J. Corbett, P. Thiel).

Highlights

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Publications

2013
Mudryk Y; Manfrinetti P; Smetana V; Liu J; Fornasini M L; Provino A; Pecharsky V K; Miller G J; Gschneidner K A . 2013. Structural disorder and magnetism in rare-earth (R) R117Co54+xSn112 +/- y. Journal of Alloys and Compounds. 557:252-260. abstract
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Samal S L; Gulo F; Corbett J D . 2013. Cluster Chemistry in Electron-Poor Ae-Pt-Cd Systems (Ae = Ca, Sr, Ba): (Sr,Ba)Pt2Cd4, Ca6Pt8Cd16, and Its Known Antitype Er6Pd16Sb8. Inorganic Chemistry. 52:2697-2704. abstract
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Wang L L; Huang M L; Thimmaiah S; Alam A; Bud'ko S L; Kaminski A; Lograsso T A; Canfield P; Johnson D D . 2013. Native defects in tetradymite Bi-2(TexSe3-x) topological insulators. Physical Review B. 87:125303. abstract
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Thimmaiah S; Miller G J . 2013. Rhombohedrally Distorted gamma-Au5-xZn8+y Phases in the Au-Zn System. Inorganic Chemistry. 52:1328-1337. abstract
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Brgoch J; Ran S; Thimmaiah S; Canfield P C; Miller G J . 2013. Determination of a new structure type in the Sc-Fe-Ge-Sn system. Journal of Alloys and Compounds. 546:300-306. abstract
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Samal S L; Pandey A; Johnston D C; Corbett J D . 2013. Y3MnAu5: Three Distinctive d-Metal Functions in an Intergrown Cluster Phase. Journal of the American Chemical Society. 135:910-917. abstract
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2012
Samal S L; Corbett J D . 2012. Synthesis, Structure, and Bonding Analysis of the Polar Intermetallic Phase Ca2Pt2Cd. Zeitschrift Fur Anorganische Und Allgemeine Chemie. 638:1963-1969. abstract
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Ge M H; Corbett J D . 2012. Crystal structure of hendecaytterbium ditin octabismuthide, Bi8Sn2Yb11. Zeitschrift Fur Kristallographie-New Crystal Structures. 227:283-284. abstract
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Samal S L; Lin Q S; Corbett J D . 2012. Two Homologous Intermetallic Phases in the Na-Au-Zn System with Sodium Bound in Unusual Paired Sites within 1D Tunnels. Inorganic Chemistry. 51:9395-9402. abstract
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Lin Q S; Smetana V; Miller G J; Corbett J D . 2012. Conventional and Stuffed Bergman-Type Phases in the Na-Au-T (T=Ga, Ge, Sn) Systems: Syntheses, Structures, Coloring of Cluster Centers, and Fermi Sphere-Brillouin Zone Interactions. Inorganic Chemistry. 51:8882-8889. abstract
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