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Materials Data on Mg(BC)2 by Materials Project

MgB2C2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six equivalent C4- atoms. There are four shorter (2.34 Å) and two longer (2.42 Å) Mg–C bond lengths. B3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. There is one shorter (1.57 Å) and two longer (1.59 Å) B–C bond length. C4- is bonded in a distorted trigonal planar geometry to three equivalent Mg2+ and three equivalent B3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Mg(BC)2 by Materials Project

MgB2C2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted hexagonal planar geometry to six C4- atoms. There are a spread of Mg–C bond distances ranging from 2.43–2.50 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of Mg–C bond distances ranging from 2.26–2.51 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. There are a spread of B–C bond distances ranging from 1.56–1.60 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. All B–C bond lengths are 1.58 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. All B–C bond lengths are 1.59 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal planar geometry to four Mg2+ and three B3+ atoms. In the second C4- site, C4- is bonded in a distorted trigonal planar geometry to three Mg2+ and three B3+ atoms. In the third C4- site, C4- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and three B3+ atoms.

36 MATERIALS SCIENCE↗

Development of High-efficiency and Cost-effective Forged Ingot Niobium Technology for Science Frontiers and Accelerator Applications

Development of Forged Ingot Niobium Technology: Worlds science frontier programs and SRF accelerator applications demand high performance and cost-effective SRF accelerator technology [1-8]. Fine-grain (FG) and Large-grain (LG) ingot niobium technologies have been very well developed and implemented in all the present-day accelerator projects. However, forged ingot niobium technology which is the focus of this development proposal will be much more cost-effective and expected to have several technical advantages. FG niobium sheet production is very complex involving more than ten processing steps making them prone to contamination. As a result, they are very expensive to produce and require stringent QA procedure to be ready for SRF cavity production. The accelerating cavity process steps are also numerous and require strict procedures in order to achieve high accelerating gradients and quality factors needed for science frontier programs. LG niobium disc production, directly sliced from the ingot, is relatively simple and straight forward to keep surface cleanness. The disc production cost is significantly low compared to FG niobium sheet production. However, there are (some) draw backs due to non-homogeneity of the grain boundary distribution, resulting in non-uniform mechanical properties and complex cavity fabrication, although the LG cavities achieve the expected high-gradient performance goals with lower cost. Medium-grain (MG) niobium disk production may be realized with a new approach/process, the disc directly sliced from the forged ingot, involves a simpler process steps contributing major production cost reduction [9]. These discs are expected to be superior as they tend to be homogenous with uniform sub millimeter grains and mechanical properties. We are eagerly looking forward to developing the forged ingot niobium SRF accelerator technology for the benefit of the world-wide science frontier programs, green energy subcritical nuclear energy systems and a wide variety of industrial applications including the production of radio isotopes and nuclear transmutation applications. Measurement of thermal characteristics of the forged ingot niobium: Measurement of the thermal diffusivity, D, of superconducting MG niobium is important to be understood in comparison with FG sheet and LG disc, as well as that of advanced composite material of Nb3Sn film sputtered on forged ingot Nb, which will be determined using transient pump-probe thermo-modulation [10,11]. Transient thermo-modulation is based on using an ultrafast laser pulse to heat the superconducting materials by a few K, then a synchronized laser pulse probes the reflectance of the heated material. For thin films on a substrate (e.g, 100-nm Nb3Sn on Nb), it takes <100 ps for the heat to reach the substrate by diffusion. Therefore, an ultrafast method is needed to probe D of the studied material. D will be measured from room temperature to liquid helium temperatures. Fundamental Research: The increase of rf loss in SRF cavities is related to trapping of residual magnetic field during the cavity cool-down. The study suggested that the micro structure plays the role in flux trapping sensitivity. The research includes the flux trapping and expulsion study as forged ingot niobium goes through several mechanical deformations, crystallization leading to the optimal SRF cavity performance. Furthermore, the cavity made from FG, MG, and LG sheet/disc will be compared to understand the optimal re-crystallization temperature that cavity needed to be heat treated which minimize the flux trapping and increase SRF cavity performance. References: 1. S. Belomestnykh, Overview of recent SRF developments for ERLs, presented at the SRF 2015, Whistler, BC, Canada (2015). 2. A. Yamamoto, M. Yamanaka and G. Myneni, Ingot Nb based SRF Technology for the International Linear Collider, in Science and Technology of Ingot Niobium for Superconducting Radio Frequency Applications, AIP Conf. Proc. 1687, 030005-1 ? 03005-6, 2015 3. Report of the Workshop on Energy and Environmental Applications of Accelerators, DOE Workshop Report. https://science.osti.gov/-/media/hep/pdf/Reports/2020/CASM_WorkshopReport.pdf? la=en&hash=AEB0B318ED0436B1C5FF4EE0FDD6DEB84C2F15B2 4. G. Ciovati, et al., Design of a cw, low-energy, high-power superconducting linac for environmental applications, Phys. Rev. Accel. Beams 21, 091601 (2018). 5. P. Dhakal, et al., Effect of high temperature heat treatments on the quality factor of a large-grain superconducting radio-frequency niobium cavity, Phys. Rev. ST Accel. Beams 16, 042001 (2013). 6. P. Kneisel et al., Review of ingot niobium as a material for superconducting radio frequency accelerating cavities, Nuclear Instruments and Methods in Physics Research A 774, 133 (2015). 7. G. Ciovati, P. Dhakal, and G. R, Myneni, Superconducting radio-frequency cavities made from medium and low-purity niobium ingots, Supercond. Sci. Technol. 29, 064002 (2016). 8. M. Drury et al., commissioning of the prototype C75 cavities in a CEBAF cryomodule, in Proc. of IPAC 2018, Vancouver, BC, Canada (2018) 9. Feasibility of forged-ingot niobium disc and SRF cavity fabrication technology recently demonstrated in cooperation of ATI, BSCE, and KEK (2020). 10. Hani E. Elsayed-Ali, ?Measurements of heat transport in thin films by ultrafast laser-based techniques,? 3rd International Conference on Thermal Issues in Emerging Technologies Theory and Applications, Cairo, Egypt, pp. 347 ? 350 (2010). DOI: 10.1109/ThETA17616.2010 11. W. M. G. Ibrahim, H. E. Elsayed-Ali, M. Schinn, and C. A. Bonner, Jr., ?Ultrafast investigation of electron dynamics in multilayer metals,? Int. J. Heat and Mass Transfer, 47(10?11), 2261?2268 (2004).

Myneni, G.↗

2D Multivariate‐Metal‐Organic Frameworks (2D‐M 2 OF) for High Yield Ammonia Synthesis from Nitrate

Ammonia synthesis from nitrate offers a promising approach for both nitrate removal and nitrogen recycling. In this study, a series of 2D multivariate-metal-organic frameworks (M 2 OFs) is synthesized, incorporating transition metals such as Co, Ni, Mn, and Ag to enhance these processes. These M 2 OFs exhibit remarkable ammonia production performance, with the highest performance achieved using the quaternary structure exceeding a current density of 1 A cm −2 at −0.8 V vs RHE, with an ammonia Faradic efficiency (F.E.) of ≈90%, and a yield rate of 68 mg h −1 cm −2 . Our findings reveal that the synergy among different metal centers in M 2 OFs provides a new efficient reaction pathway for nitrate reduction via surface hydrogen co-adsorption, a mechanism not attainable with single-metal MOFs.

2D-M2OF↗