Public Abstract

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: NQMVAAQUFU53
DUNS: 090189965

Most Recent Award Date: 04/04/2024
Number of Support Periods: 16
PM: Dorman, James

Current Budget Period: 05/15/2024 - 05/14/2025
Current Project Period: 05/15/2024 - 05/14/2027
PI: Zhou, Guangwen

Supplement Budget Period: N/A

Public Abstract

CO2 constitutes the vast majority of anthropogenic greenhouse emissions resulting from the combustion of fossil fuels such as coal, oil, and natural gas for heat and electricity generation. Oxy-fuel combustion, a process of burning a fuel using pure O2 instead of air, has emerged as a promising alternative to conventional air-firing combustion, aiming to capture CO2 from the exhaust gases of fossil-fuel fired power plants and achieve “near zero CO2 emission”. By eliminating N2 from the combustion process, oxy-fuel combustion produces flue gas primarily composed of CO2 and H2O vapor. The H2O can be easily removed from the flue gas by cooling and compression, enabling efficient CO2 capture and subsequent sequestration. However, this shift in gas composition from conventional air-firing combustion raises significant concerns about the long-term durability and reliability of heat-resistant alloy components in energy and power systems, especially under harsh service conditions involving CO2 and H2O-rich gases, high temperatures, and thermal cycling. These aggressive environments and challenges in materials durability are widespread across various applications and energy systems. There is currently limited understanding of how heat-resistant alloys in energy systems respond at the microscopic level to the extreme conditions of oxy-fuel combustion and the active reaction sites and phases that contribute to alloy degradation. The proposed work involves an atomic-scale investigation of the oxidation process of Fe-Cr, Ni-Cr and Ni-Al alloys under complex CO2 and H2O-rich atmospheres. Our objective is to establish fundamental concepts related to high-temperature alloy oxidation in four high-priority scientific areas: (i) initiation of the oxidation process, (ii) propagation of the oxidation process, (iii) elementary reaction steps governing oxide/alloy interfacial oxidation and stability, (iv) management of the oxidation process through intrinsic structure and composition properties and external stimuli. The study will exploit the unique capabilities of in situ imaging, diffraction, and spectroscopy techniques to dynamically monitor the oxidation processes under practically relevant temperature and pressure conditions. Each in situ reactions will be coordinated by various theoretical modeling techniques, including density-functional theory and first-principles thermodynamics. Overall, the combined experimental and theoretical efforts aim to provide new atomic-level insights into alloy degradation mechanisms, facilitating the discovery and design of metallic materials suitable for extreme environments encountered in various applications, including DOE’s Energy Earthshot areas such as Carbon Negative Shot, Clean Fuels & Products Shot, and Industrial Heat Shot.

CO2 constitutes the vast majority of anthropogenic greenhouse emissions resulting from the combustion of fossil fuels such as coal, oil, and natural gas for heat and electricity generation. Oxy-fuel combustion, a process of burning a fuel using pure O2 instead of air, has emerged as a promising alternative to conventional air-firing combustion, aiming to capture CO2 from the exhaust gases of fossil-fuel fired power plants and achieve “near zero CO2 emission”. By eliminating N2 from the combustion process, oxy-fuel combustion produces flue gas primarily composed of CO2 and H2O vapor. The H2O can be easily removed from the flue gas by cooling and compression, enabling efficient CO2 capture and subsequent sequestration.

However, this shift in gas composition from conventional air-firing combustion raises significant concerns about the long-term durability and reliability of heat-resistant alloy components in energy and power systems, especially under harsh service conditions involving CO2 and H2O-rich gases, high temperatures, and thermal cycling. These aggressive environments and challenges in materials durability are widespread across various applications and energy systems. There is currently limited understanding of how heat-resistant alloys in energy systems respond at the microscopic level to the extreme conditions of oxy-fuel combustion and the active reaction sites and phases that contribute to alloy degradation.

The proposed work involves an atomic-scale investigation of the oxidation process of Fe-Cr, Ni-Cr and Ni-Al alloys under complex CO2 and H2O-rich atmospheres. Our objective is to establish fundamental concepts related to high-temperature alloy oxidation in four high-priority scientific areas: (i) initiation of the oxidation process, (ii) propagation of the oxidation process, (iii) elementary reaction steps governing oxide/alloy interfacial oxidation and stability, (iv) management of the oxidation process through intrinsic structure and composition properties and external stimuli. The study will exploit the unique capabilities of in situ imaging, diffraction, and spectroscopy techniques to dynamically monitor the oxidation processes under practically relevant temperature and pressure conditions. Each in situ reactions will be coordinated by various theoretical modeling techniques, including density-functional theory and first-principles thermodynamics.

Overall, the combined experimental and theoretical efforts aim to provide new atomic-level insights into alloy degradation mechanisms, facilitating the discovery and design of metallic materials suitable for extreme environments encountered in various applications, including DOE’s Energy Earthshot areas such as Carbon Negative Shot, Clean Fuels & Products Shot, and Industrial Heat Shot.