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DE-SC0001135: In Situ Visualization and Theoretical Modeling of Early Stages of Oxidation of Metals and Alloys

Award Status: Active
  • Institution: Research Foundation for the State University of New York d/b/a RFSUNY - Binghamton University, Binghamton, NY
  • UEI: N/A
  • DUNS: 090189965
  • Most Recent Award Date: 06/26/2021
  • Number of Support Periods: 13
  • PM: Fitzsimmons, Timothy
  • Current Budget Period: 05/15/2021 - 05/14/2022
  • Current Project Period: 05/15/2021 - 05/14/2024
  • PI: Zhou, Guangwen
  • Supplement Budget Period: N/A

Public Abstract

In Situ Visualization and Theoretical Modeling of Early Stages of Oxidation of Metals and Alloys

Guangwen Zhou

The State University of New York, Binghamton, NY

Nearly all metals are reactive in their functioning environments and form spontaneously an oxide skin. This oxide skin governs the real-world interactions of the metals with their outer environment and plays a key role in a vast array of environmental and technological processes, including the protection of metallic components against corrosion for sustainable use, production of important chemicals in heterogeneous catalysis and fabrication of gate oxides for electronic devices. Much of the current knowledge of metal oxidation is based upon work at the mesoscale that is too coarse to reflect the underlying microscopic details. Acquiring the ability to manipulate the microscopic processes governing the surface oxidation via either controlling the reaction environment or modifying the materials will have huge technological implications. The work proposed therefore encompasses an atomic-scale study of metal oxidation ranging from the initial stages of the reaction initiation to the subsequent stages of interfacial propagation. Based on the structure, composition and chemistry measurements of the oxidation of Al and Ni-Al as model systems for metals and alloys under a wide range of environmental conditions and coordinated modeling, three critical issues will be addressed: i) How an oxidation process is triggered before its propagation; ii) How an oxidation process propagates at the oxide/metal interface; iii) How the surface-subsurface interplay directs surface oxidation dynamics.

These studies will exploit the unique capabilities of imaging, diffraction and spectroscopy of complementary in-situ techniques to dynamically monitor the surface oxidation processes under practically relevant conditions of temperature and pressure. Each of the in-situ reactions will be coordinated intimately by a number of theoretical modeling techniques ranging from the density-functional theory to first-principles thermodynamics and reactive molecular dynamics simulations by the incorporation of temperature and pressure effects, which will allow for identifying how the interplay between thermodynamic driving force and kinetic obstacles determines the lively dynamics of surface oxidation. The sum of the experimental and theoretical efforts promises to establish the fundamental principles capable of controlling the chemical and physical interactions of metals and alloys with their functioning environments. The knowledge gained from this program will lead to smarter utilization of gas-surface reactions for a wide variety of energy-related applications ranging from mitigating corrosion damage to increasing fuel efficiency.

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