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

2009
Unal B; Fournee V; Thiel P A; Evans J W . 2009. Structure and Growth of Height-Selected Ag Islands on Fivefold i-AlPdMn Quasicrystalline Surfaces: STM Analysis and Step Dynamics Modeling. Physical Review Letters. 102:196103. abstract
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Misra S; Miller G J . 2009. Gadolinium scandium germanide, Gd2Sc3Ge4. Acta Crystallographica Section E-Structure Reports Online. 65:I25-U128. abstract
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Gupta S; Sordelet D J; Corbett J D . 2009. Structural and compositional investigations of Zr4Pt2O: A filled-cubic Ti2Ni-type phase. Journal of Solid State Chemistry. 182:1708-1712. abstract
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Unal B; Jenks C J; Thiel P A . 2009. Adsorption sites on icosahedral quasicrystal surfaces: dark stars and white flowers. Journal of Physics-Condensed Matter. 21:055009. abstract
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Lin Q S; Corbett J D . 2009. A Chemical Approach to the Discovery of Quasicrystals and Their Approximant Crystals. Controlled Assembly and Modification of Inorganic Systems. 133:1-39. abstract
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Misra S; Poweleit E T; Miller G J . 2009. On the Crystal Structure, Metal Atom Site Preferences and Magnetic Properties of Nd(5-x)Er(x)Tt(4) (Tt = Si or Ge). Zeitschrift Fur Anorganische Und Allgemeine Chemie. 635:889-897. abstract
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Herzmann N; Gupta S; Corbett J D . 2009. Reduced Ternary Rare-Earth-Transition Metal Tellurides for the Smaller Rare-Earth Elements. An Exploration and an Explanation of the Marked Stability Differentiation among the Rare-Earth Elements in These Phases. Zeitschrift Fur Anorganische Und Allgemeine Chemie. 635:848-854. abstract
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Liu Y; Wu L M; Li L H; Du S W; Corbett J D; Chen L . 2009. The Antimony-Based Type I Clathrate Compounds Cs8Cd18Sb28 and Cs8Zn18Sb28. Angewandte Chemie-International Edition. 48:5305-5308. abstract
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2008
Palasyuk A M; Corbett J D . 2008. BaIrIn4 and Ba2Ir4In13: Two In-Rich Polar Intermetallic Structures with Different Augmented Prismatic Environments about the Cations. Inorganic Chemistry. 47:9344-9350. abstract
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Misra S; Miller G J . 2008. Gd(5-x)Y(x)Tt(4) (Tt = Si or Ge): Effect of metal substitution on structure, bonding, and magnetism. Journal of the American Chemical Society. 130:13900-13911. abstract
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