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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
The IIAB iron meteorites are one of the largest iron meteorite groups that formed by fractional crystallization [1]. Iron meteorites formed over a range of oxygen fugacities (fO2)[2], most formed relatively reduced at~ IW–4to –2.5 (IABs), where IW= iron-wüstite buffer, to relatively oxidized at IW–1(IVBs) [2,3]. While the IIABs contain reduced mineral phases (daubré elite [1]),the fO2for IIABs is poorly constrained. The fO2of iron meteorites may have become more reducing during cooling, with oxidized phases (i.e., chromite) forming at higher temperatures and daubré elite forming at lower temperatures [4]. The O-and Cr-isotope compositions of silicates and chromite in meteorites, including iron meteorites, can determine potential genetic links to other meteorite sand con-strain if a meteorite is from the non-carbonaceous (NC) or carbonaceous (CC) group [e.g., 5–8]. Iron meteorite groups have been identified as being in the NCor CC group using Mo[9]and Ni [10] isotope compositions of their metallic component. Numerous iron meteorites contain minor amounts of silicates and oxides [e.g., 11], but most have not been analyzed for their Cr or Ti isotope compositions, with some exceptions (e.g., IIIABs [6,7],a IIG, and a IIAB[7]). We analyzed the compositions of silicates and chromite in six IIAB iron meteorites to investigate the relationship between IIABs and known meteorite groups, the fO2of IIABs, and the origin of chromite in the IIABs. *full abstract in document
Lightweight alloys such as aluminum (Al) and titanium (Ti) are often specified for space systems to minimize mass while maintaining structural integrity [1,2]. Such alloys however, have poor tribological response (high friction and wear), especially in extreme space environments, which becomes worse with the additional presence of lunar regolith. This leads to short lifetimes and premature failures that will ultimately limit long term operations on the lunar surface [2]. This project is addressing this technology gap by developing advanced wear- and radiation-resistant coatings for lightweight parts to extend the life-time and sustainability of both lunar and Martian assets. Ceramics were considered for their high wear resistance, but were rejected because of their low fracture toughness, which would be especially problematic for structural components. The novel and existing coating technologies and deposition methods are being tested in this project. The coating materials are Boron Nitride-Aluminum (BN-Al), Nickle Titanium (NiTi), Aluminum Oxide (AlO3), Ti64 with hBN at 2 and 10 vol percent (Ti-2vol%hBN and Ti-10vol%hBN), and the deposition techniques are high pressure cold-spray (CS) and ambient and vacuum plasma-spray (APS and VPS) [3,4,5]. BN-Al, NiTi, Ti-2vol%hBN, and Ti-10vol%hBN were applied with all three deposition techniques, and AlO3 was applied only using the APS deposition technique. A tungstenite (WS2) film was applied to the NiTi VPS coating. The coating and deposition technique configurations are being tested against several key end-use performance parameters. The parameters include the capabilities of the coatings under wear environments such as regolith simulant, thermal cycling from high (120°C) to cryogenic (-173°C), high vacuum (~10-7 torr), and pre- and post-exposure to ionizing particle radiation. Wear tests include pin on disk, three-body abrasion, and surface erosion by high velocity regolith impacts. The initial down selection is being performed using on virgin and environmental exposure samples using pin on disk and three body abrasion wear tests. From preliminary assessment of this testing, a few configurations were eliminated. Ti-10vol%hBN could not be applied using CS application and NiTi could not be applied using APS or CS application so these configurations did not get tested. Early pin on disk wear tests showed poor wear performance of BN-Al so this coating was eliminated early in the testing process. AlO3 on Al substrate did not survive thermal cycling, but wear testing is continuing for AlO3 on Ti substrate. A more detailed analysis is being con-ducted to further reduce the number of configuration for phase II and III. Phase II testing will include conventionally and additively manufactured substrates with surface erosion testing. In phase III, the coatings will be applied to three mechanism types: channel and slot, ball and socket, and a hinge joint. Each will demonstrate a different type of wear incidence. The mechanisms and their base materials are of direct interest to the end users and infusion points: the Human Landing System (HLS) and the Lunar Surface Innovation Initiative (sustained lunar surface operations). The technology development project is based out of Marshall Space Flight Center, has partnered with Florida International University (Miami, FL) and Plasma Processes (Huntsville, Al), and is supported by a group of NASA mentors from different centers.
The sustainable, economical production of molecular hydrogen is a crucial component of a net zero-greenhouse-gas-emissions future. Solar thermochemical water splitting (STWS) offers a renewable route to hydrogen with the potential to help decarbonize several industries, including transportation, manufacturing, mining, metals processing, and electricity generation, as well as provide sustainable hydrogen as a chemical feedstock. STWS uses high temperatures generated from concentrated sunlight or other sustainable means for high-temperature heat to produce hydrogen and oxygen from steam. For example, in its simplest form of a two-step thermochemical cycle, a redox-active metal oxide is heated to ≈1700-2000 K, driving off molecular oxygen while producing oxygen vacancies in the material. The reduced metal oxide then cools (ideally with the extracted heat recuperated for re-use) and, in a separate step, comes into contact with steam, which reacts with oxygen vacancies to produce molecular hydrogen while recovering the original state of the metal oxide. Despite its promising use of the entire solar spectrum to split water thermochemically, the current estimated cost of hydrogen produced via STWS is ≈4-6× the U.S. Department of Energy (DOE) Hydrogen Shot target value of $1/kg. One contributing approach to bridging this cost gap is the design of new materials with improved thermodynamic properties to enable higher efficiencies. The state-of-the-art (SOA) redox-active metal oxide for STWS is ceria (CeO 2 ), due to its close to optimal, although too high, oxygen vacancy formation enthalpy and large configurational and electronic entropy of reduction. However, ceria requires high operating temperatures and its efficiency is insufficient. Therefore, efforts to increase the efficiency of STWS cycles have focused on further optimizing oxygen vacancy formation enthalpies and augmenting the reduction entropy via substitution or doping and materials discovery schemes. Examples of the latter include the perovskites BaCe 0.25 Mn 0.75 O 3 and (Ca,Ce)(Ti,Mn)O 3 . These efforts and others have revealed intuitive chemical principles for the efficient and systematic design of more effective materials, such as the strong correlation between the enthalpies of crystal bond dissociation and solid-state cation reduction with the enthalpy of oxygen vacancy formation, as well as configurational entropy augmentation via the coexistence of two or more redox-active cation sublattices. The purpose of this chapter is to prepare the reader with an up-to-date account of STWS redox-active materials, both the SOA and promising newcomers, as well as to provide chemically intuitive strategies for improving their cycle efficiencies through materials design – in conjunction with ongoing efforts in reactor engineering and gas separations – to reach the cost points for commercial viability. First, we will introduce the thermodynamics of STWS using a two-step, metal-oxide, thermochemical cycle with economics in mind. We also will compare the pros and cons of processes that do or do not involve phase changes. Second, we will describe the qualities that make ceria the SOA STWS redox-active material, as well as its limitations. Third, we will survey some of the most promising candidates to date in the search for materials to supplant ceria, emphasizing the post-ternary, metal-oxide-perovskite alloys. Lastly, we will enumerate and discuss the following materials design directions for STWS redox-active materials: crystal reduction potentials as a proxy for oxygen vacancy formation enthalpies, engineering the electronic and configurational entropy of reduction via f-shells and simultaneous redox, and vetting materials stability via temperature-dependent phase diagrams and melting-point prediction.