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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Texture evolution during processing and post-processing of maraging steel fabricated by laser powder bed fusion

Abstract In this study, the evolution of solidification texture during LPBF of Ti-free grade 300 maraging steel, and its effect on texture development during subsequent post-fabrication heat treatments was characterized using Electron Backscatter Diffraction (EBSD). It was found that in the as-fabricated state, no texture was observed in the room temperature martensitic phase. However, the reconstructed parent austenite phase displayed a Cube texture with a minor fraction of Rotated Goss texture. During subsequent aging treatments involving two different routes, namely direct aging of the as-fabricated samples, and conventional solution treatment + aging of the as-fabricated samples, significant changes in the texture components of parent austenite were observed, whereas no changes in texture were observed in the room temperature martensitic phase. During direct aging, it was found that with an increase in the aging temperature up to 520 °C, the texture components of the parent austenite changed from Cube/Rotated Goss to Brass, whereas during the conventional solution treatment and aging cycle, interestingly a change in texture component to rotated copper was observed. The transitions in texture components have been discussed using the concepts of recrystallization and twinning in austenite during annealing and/or aging, and strain energy release maximization (SERM) theory. Furthermore, the importance of these preferred orientations on the mechanical properties was quantified using transformation potential diagrams.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Experimental and Numerical Evaluation of the Thermal-Fluid Characteristics of the Helium-Cooled Modular Divertor with Multiple Jets Using a Reversed Heat Flux Approach

A single-finger unit of the Helium-Cooled Modular Divertor with Multiple Jets (HEMJ) with a plasma-facing surface (PFS) area of about 2 cm 2 has been studied in a helium (He) loop at He mass flow rates m˙ H ≤ 8 g/s and nearly prototypical conditions. Based on previous studies of the single finger of the HEMJ, our Georgia Institute of Technology group is planning to experimentally study larger divertors. Given that the HEMJ test section was heated with an induction heater and that it is impractical to scale this up to divertors with larger PFS areas, a reversed heat flux approach is being considered to measure heat transfer coefficients (HTCs). In this approach, the direction of the heat flux is reversed with water cooling and high-temperature He heating of the outer shell attached to the PFS. This work presents an initial experimental and numerical evaluation of this approach for a single HEMJ finger. Experiments with brass and copper-chromium-zirconium outer shells were conducted at dimensionless He mass flow rates or Reynolds numbers Re = 1 × 10 4 to 4.7 × 10 4 , an inlet pressure of 10 MPa, temperatures as great as 673 K, and maximum heat flux of 8.4 MW/m 2 . The experiments verify that the He-side HTCs are independent of the direction of the heat flux. Here, the results agree well with previous Nusselt number correlation and pressure loss coefficients for the HEMJ obtained using the normal heating approach.

42 ENGINEERING↗
DOE OSTI2020

Development of a predictive capability of short-pulse laser-driven broadband x-ray radiography

High intensity, short-pulse laser interaction with a solid metal target produces broadband hard x-rays potentially for various applications of x-ray radiography. In this work, experimental benchmarking of numerical modelling for short-pulse laser-driven broadband x-ray radiography is presented. Angular dependent x-ray spectra are first calculated with a hybrid particle-in-cell code, Large Scale Plasma (LSP), using fast electron parameters inferred from an analysis of measured bremsstrahlung signals. Subsequently, a calculated x-ray spectrum in the direction of radiography is used in photon transport calculations using a Monte Carlo code, Particle and Heavy Ion Transport code System (PHITS), to simulate a radiographic image including a modelled 3D test object, an x-ray attenuation filter and an image plate detector. Simulated radiographic images are compared with measurements obtained in an experiment using a 50-TW Leopard short-pulse laser at the University of Nevada Reno. Results show that simulations reproduce the experimental images well for three different attenuation filters (plastic, aluminium, and brass), while 1D transmission profiles for the plastic and aluminium filters are quantitatively in good agreement. The modelling approach established in this work could be used as a predictive tool to simulate radiographic images of complex 3D solid objects at any arbitrary angular position or to optimize experimental components such as the source spectrum, x-ray attenuation filters and a detector type depending on a radiographic object without carrying out radiographic experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Calibration of the CMS hadron calorimeters using proton-proton collision data at √ s = 13 TeV

Methods are presented for calibrating the hadron calorimeter system of the CMS detector at the LHC. The hadron calorimeters of the CMS experiment are sampling calorimeters of brass and scintillator, and are in the form of one central detector and two endcaps. These calorimeters cover pseudorapidities |η| < 3 and are positioned inside the solenoidal magnet. An outer calorimeter, outside the magnet coil, covers |η| < 1.26, and a steel and quartz-fiber Cherenkov forward calorimeter extends the coverage to |η| < 5.19. The initial calibration of the calorimeters was based on results from test beams, augmented with the use of radioactive sources and lasers. The calibration was improved substantially using proton-proton collision data collected at √ s = 7 , 8, and 13 TeV, as well as cosmic ray muon data collected during the periods when the LHC beams were not present. The present calibration is performed using the 13 TeV data collected during 2016 corresponding to an integrated luminosity of 35.9 fb -1 . The intercalibration of channels exploits the approximate uniformity of energy collection over the azimuthal angle. The absolute energy scale of the central and endcap calorimeters is set using isolated charged hadrons. The energy scale for the electromagnetic portion of the forward calorimeters is set using Z→ ee data. The energy scale of the outer calorimeters has been determined with test beam data and is confirmed through data with high transverse momentum jets. In this paper, we present the details of the calibration methods and accuracy.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Design of MARCO, the New Solenoidal Detector Magnet for the ePIC Experiment at BNL

MARCO is the new superconducting solenoid for ePIC, the general-purpose detector capable of delivering the full scientific scope of the Electron-Ion Collider at Brookhaven National Laboratory. Here, this 3.84 m long solenoid, with a bore diameter of 2.84 m, will provide a magnetic field of 2.0 T at the center with a nominal current of 4 kA at 4.5 K, for a total stored energy of 45 MJ. Its conductor is a NbTi Rutherford in Copper Channel (RICC), specially designed to stand the high mechanical loads induced by the magnetic field. Its copper stabilizer will assure the protection in case of quench. The coils are wound into six layers inside a thin external mandrel in brass, with a triple role of mechanical reinforcement, cryogenic support for the thermosiphon circuit and quench-back propagator. With a cold mass average radial thickness of just 7 cm, the magnet fulfills all the criterions of transparency for the particles directed to the hadronic calorimeter forecast around the cryostat. In this paper, the design of MARCO is presented, with a specific focus on the magnetic and quench analysis.

Calvelli, Valerio [Commissariat a l'Energie Atomiq↗
DOE OSTI2025

Mechanical Design of the MARCO Solenoid Detector Magnet

MARCO is the superconducting solenoid for ePIC, the new particle physics detector of the upcoming Electron Ion Collider (EIC) at the Brookhaven National Laboratory (NY, USA). The magnet has a 2.84 m warm bore diameter and is 3.85 m long. This 15 tons magnet provides a 2.0 T central field at the interaction point with a nominal current of about 4 kA at 4.5 K. The coil is composed of 6 layers of copper stabilized NbTi Rutherford in channel conductor (RIC) and it is wound internally to the brass mandrel. Here, this paper presents the detailed mechanical design of the magnet, starting with the magnet description, the material properties and the acceptance criteria considered. Then, the coil pack properties homogenization process is described. Subsequently, the 2D and 3D calculation models and their assumptions are described. At last, the computational results for the cool down and the energization are discussed. Index Terms—Superconducting Detector Magnet, material properties, homogenization, detector, EIC.

Reymond, Hugo [Commissariat a l'Energie Atomique e↗
DOE OSTI2020

Filament-induced breakdown spectroscopy with structured beams

Filament-induced ablation represents an attractive scheme for long-range material identification via optical spectroscopy. However, the delivery of laser energy to the target can be severely hindered by the stochastic nature of multiple-filamentation, ionization of ambient gas, and atmospheric turbulence. In order to mitigate some of these adverse effects, we examine the utility of beam shaping for femtosecond filament-induced breakdown spectroscopy with Gaussian and structured (Laguerre-Gaussian, Airy, and Bessel-Gaussian) beams in the nonlinear regime. Interaction of filaments with copper, zinc, and brass targets was studied by recording axially-resolved broadband emission from the filament-induced plasma. The laser-solid coupling efficacy was assessed by inferring thermodynamic parameters such as excitation temperature and electron density. While under our experimental conditions the ablation rate with Gaussian- and Laguerre-Gaussian beams is found to be similar, the Airy and Bessel-Gaussian beams offer the advantage of longitudinally extended working zones. These results provide insights into potential benefits of structuring ultrafast laser beams for standoff sensing applications.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Materials Data on In4Ag9 by Materials Project

Ag9In4 is gamma-brass-like structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are six inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to nine Ag and three equivalent In atoms. There are a spread of Ag–Ag bond distances ranging from 2.93–2.99 Å. All Ag–In bond lengths are 3.01 Å. In the second Ag site, Ag is bonded to six Ag and six In atoms to form distorted face-sharing AgIn6Ag6 cuboctahedra. There are three shorter (2.90 Å) and three longer (3.06 Å) Ag–Ag bond lengths. All Ag–In bond lengths are 3.01 Å. In the third Ag site, Ag is bonded in a 3-coordinate geometry to nine Ag and three equivalent In atoms. There are three shorter (2.99 Å) and three longer (3.09 Å) Ag–Ag bond lengths. All Ag–In bond lengths are 2.85 Å. In the fourth Ag site, Ag is bonded in a 4-coordinate geometry to seven Ag and six In atoms. There are one shorter (2.88 Å) and four longer (3.24 Å) Ag–Ag bond lengths. There are a spread of Ag–In bond distances ranging from 2.92–3.24 Å. In the fifth Ag site, Ag is bonded in a 11-coordinate geometry to six Ag and five In atoms. There are one shorter (2.84 Å) and one longer (3.12 Å) Ag–Ag bond lengths. There are a spread of Ag–In bond distances ranging from 2.93–3.00 Å. In the sixth Ag site, Ag is bonded in a 9-coordinate geometry to nine Ag and four equivalent In atoms. The Ag–Ag bond length is 2.90 Å. All Ag–In bond lengths are 3.17 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to eleven Ag atoms. In the second In site, In is bonded in a 9-coordinate geometry to nine Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn8Ag5 by Materials Project

Ag5Zn8 is gamma-brass structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 4-coordinate geometry to three Ag and ten Zn atoms. There are one shorter (2.77 Å) and two longer (2.91 Å) Ag–Ag bond lengths. There are a spread of Ag–Zn bond distances ranging from 2.71–3.01 Å. In the second Ag site, Ag is bonded in a 12-coordinate geometry to three equivalent Ag and nine Zn atoms. There are a spread of Ag–Zn bond distances ranging from 2.67–2.89 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to six Ag and five Zn atoms. There are four shorter (2.78 Å) and one longer (2.85 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 6-coordinate geometry to six Ag and six Zn atoms. All Zn–Zn bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Ga3Ni2 by Materials Project

Ti4Ni2Ga3 is gamma-brass-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 11-coordinate geometry to three Ti, four equivalent Ni, and six equivalent Ga atoms. There are one shorter (2.69 Å) and two longer (2.82 Å) Ti–Ti bond lengths. All Ti–Ni bond lengths are 2.72 Å. There are two shorter (2.73 Å) and four longer (2.88 Å) Ti–Ga bond lengths. In the second Ti site, Ti is bonded in a 11-coordinate geometry to three Ti, four equivalent Ni, and six equivalent Ga atoms. The Ti–Ti bond length is 2.69 Å. All Ti–Ni bond lengths are 2.72 Å. There are two shorter (2.73 Å) and four longer (2.88 Å) Ti–Ga bond lengths. In the third Ti site, Ti is bonded in a 11-coordinate geometry to five Ti and six equivalent Ga atoms. Both Ti–Ti bond lengths are 2.82 Å. All Ti–Ga bond lengths are 2.70 Å. Ni is bonded in a 11-coordinate geometry to six Ti, two equivalent Ni, and three equivalent Ga atoms. There are one shorter (2.81 Å) and one longer (2.83 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.52 Å. Ga is bonded to eight Ti, two equivalent Ni, and two equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing GaTi8Ga2Ni2 cuboctahedra. Both Ga–Ga bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd8Ag5 by Materials Project

Ag5Cd8 is gamma-brass structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 4-coordinate geometry to three Ag and ten Cd atoms. There are one shorter (2.90 Å) and two longer (3.11 Å) Ag–Ag bond lengths. There are a spread of Ag–Cd bond distances ranging from 2.91–3.25 Å. In the second Ag site, Ag is bonded in a 12-coordinate geometry to three equivalent Ag and nine Cd atoms. There are a spread of Ag–Cd bond distances ranging from 2.93–3.01 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to six Ag and five Cd atoms. There are one shorter (3.02 Å) and four longer (3.03 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a 12-coordinate geometry to six Ag and six Cd atoms. All Cd–Cd bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Cu9 by Materials Project

Al4Cu9 is gamma-brass-like structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to six Cu and six Al atoms. There are three shorter (2.51 Å) and three longer (2.64 Å) Cu–Cu bond lengths. There are three shorter (2.59 Å) and three longer (2.60 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.61 Å. All Cu–Al bond lengths are 2.58 Å. In the third Cu site, Cu is bonded in a distorted trigonal planar geometry to nine Cu and three equivalent Al atoms. There are three shorter (2.57 Å) and three longer (2.66 Å) Cu–Cu bond lengths. All Cu–Al bond lengths are 2.46 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to seven Cu and six Al atoms. There are one shorter (2.51 Å) and four longer (2.79 Å) Cu–Cu bond lengths. There are four shorter (2.53 Å) and two longer (2.81 Å) Cu–Al bond lengths. In the fifth Cu site, Cu is bonded in a 9-coordinate geometry to nine Cu and four equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.73 Å. All Cu–Al bond lengths are 2.74 Å. In the sixth Cu site, Cu is bonded in a 5-coordinate geometry to six Cu and five Al atoms. There are a spread of Cu–Al bond distances ranging from 2.53–2.60 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Cu atoms. In the second Al site, Al is bonded in a 11-coordinate geometry to eleven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K17In41 by Materials Project

K17In41 is gamma-brass-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 3-coordinate geometry to three equivalent K and twelve In atoms. All K–K bond lengths are 4.04 Å. There are a spread of K–In bond distances ranging from 3.49–3.80 Å. In the second K site, K is bonded in a 6-coordinate geometry to four K and twelve In atoms. There are two shorter (3.68 Å) and one longer (4.30 Å) K–K bond lengths. There are a spread of K–In bond distances ranging from 3.72–4.17 Å. In the third K site, K is bonded in a 12-coordinate geometry to twelve equivalent In atoms. All K–In bond lengths are 3.58 Å. There are five inequivalent In sites. In the first In site, In is bonded in a distorted q6 geometry to five K and six In atoms. There are a spread of In–In bond distances ranging from 2.96–3.15 Å. In the second In site, In is bonded in a 11-coordinate geometry to five K and six In atoms. There are a spread of In–In bond distances ranging from 3.07–3.47 Å. In the third In site, In is bonded in a 11-coordinate geometry to five K and six In atoms. Both In–In bond lengths are 3.24 Å. In the fourth In site, In is bonded in a tetrahedral geometry to four equivalent In atoms. All In–In bond lengths are 3.43 Å. In the fifth In site, In is bonded in a 4-coordinate geometry to six equivalent K and seven In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co by Materials Project

Co is gamma-brass-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are eleven inequivalent Co sites. In the first Co site, Co is bonded in a 11-coordinate geometry to fourteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.84 Å. In the second Co site, Co is bonded in a 11-coordinate geometry to eleven Co atoms. There are a spread of Co–Co bond distances ranging from 2.31–2.56 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to eleven Co atoms. There are a spread of Co–Co bond distances ranging from 2.41–2.83 Å. In the fourth Co site, Co is bonded to twelve Co atoms to form a mixture of distorted face and corner-sharing CoCo12 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.62 Å. In the fifth Co site, Co is bonded in a 9-coordinate geometry to ten Co atoms. There are three shorter (2.49 Å) and one longer (3.01 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded in a 11-coordinate geometry to eleven Co atoms. There are a spread of Co–Co bond distances ranging from 2.37–2.51 Å. In the seventh Co site, Co is bonded in a 10-coordinate geometry to thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.49–2.65 Å. In the eighth Co site, Co is bonded in a 8-coordinate geometry to fourteen Co atoms. All Co–Co bond lengths are 2.68 Å. In the ninth Co site, Co is bonded in a 12-coordinate geometry to twelve Co atoms. There are one shorter (2.33 Å) and one longer (2.90 Å) Co–Co bond lengths. In the tenth Co site, Co is bonded in a 10-coordinate geometry to ten Co atoms. The Co–Co bond length is 2.85 Å. In the eleventh Co site, Co is bonded in a 6-coordinate geometry to fourteen Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4Au9 by Materials Project

Au9In4 is gamma-brass-like structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are six inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 5-coordinate geometry to four Au1- and five In+2.25+ atoms. There are a spread of Au–Au bond distances ranging from 2.85–3.22 Å. There are a spread of Au–In bond distances ranging from 2.87–3.02 Å. In the second Au1- site, Au1- is bonded in a 4-coordinate geometry to seven Au1- and six In+2.25+ atoms. There are one shorter (2.80 Å) and two longer (3.08 Å) Au–Au bond lengths. There are a spread of Au–In bond distances ranging from 2.91–3.26 Å. In the third Au1- site, Au1- is bonded in a 7-coordinate geometry to nine Au1- and four equivalent In+2.25+ atoms. There are a spread of Au–Au bond distances ranging from 2.80–3.12 Å. All Au–In bond lengths are 3.18 Å. In the fourth Au1- site, Au1- is bonded in a 12-coordinate geometry to three equivalent Au1- and six In+2.25+ atoms. All Au–In bond lengths are 2.99 Å. In the fifth Au1- site, Au1- is bonded in a 3-coordinate geometry to three equivalent Au1- and three equivalent In+2.25+ atoms. All Au–In bond lengths are 2.94 Å. In the sixth Au1- site, Au1- is bonded in a distorted trigonal planar geometry to three equivalent Au1- and three equivalent In+2.25+ atoms. All Au–In bond lengths are 2.87 Å. There are two inequivalent In+2.25+ sites. In the first In+2.25+ site, In+2.25+ is bonded in a 9-coordinate geometry to nine Au1- atoms. In the second In+2.25+ site, In+2.25+ is bonded in a 11-coordinate geometry to eleven Au1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4Cu9 by Materials Project

Cu9In4 is gamma-brass-like structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five In atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.98 Å. There are a spread of Cu–In bond distances ranging from 2.67–2.73 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to seven Cu and six In atoms. There are one shorter (2.60 Å) and two longer (2.80 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.67–2.98 Å. In the third Cu site, Cu is bonded in a 2-coordinate geometry to nine Cu and four equivalent In atoms. There are a spread of Cu–Cu bond distances ranging from 2.63–2.80 Å. All Cu–In bond lengths are 2.89 Å. In the fourth Cu site, Cu is bonded in a 3-coordinate geometry to nine Cu and four In atoms. All Cu–Cu bond lengths are 2.63 Å. There are three shorter (2.61 Å) and one longer (3.24 Å) Cu–In bond lengths. In the fifth Cu site, Cu is bonded in a distorted q6 geometry to nine Cu and three equivalent In atoms. All Cu–Cu bond lengths are 2.55 Å. All Cu–In bond lengths are 2.79 Å. In the sixth Cu site, Cu is bonded to six Cu and six In atoms to form distorted face-sharing CuIn6Cu6 cuboctahedra. There are three shorter (2.73 Å) and three longer (2.77 Å) Cu–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to eleven Cu atoms. In the second In site, In is bonded in a 9-coordinate geometry to ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17Al11Pd by Materials Project

Mg17PdAl11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.15 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Pd, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.16 Å. The Mg–Pd bond length is 2.82 Å. There are two shorter (2.98 Å) and two longer (3.22 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, one Pd, and six Al atoms. There are two shorter (3.01 Å) and one longer (3.17 Å) Mg–Mg bond lengths. The Mg–Pd bond length is 3.51 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Pd, and eleven Al atoms. There are two shorter (3.08 Å) and one longer (3.16 Å) Mg–Mg bond lengths. The Mg–Pd bond length is 3.09 Å. There are a spread of Mg–Al bond distances ranging from 3.10–3.23 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.02 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.15 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Pd, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.19 Å. The Mg–Pd bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.04 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to six Mg, one Pd, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.21 Å. The Mg–Pd bond length is 2.90 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.20 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.23 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Pd, and five Al atoms. There are one shorter (3.04 Å) and one longer (3.07 Å) Mg–Mg bond lengths. The Mg–Pd bond length is 3.00 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.11 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.18 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.91–3.17 Å. Pd is bonded in a 11-coordinate geometry to nine Mg and three Al atoms. There are one shorter (2.57 Å) and two longer (2.68 Å) Pd–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to eight Mg, one Pd, and two equivalent Al atoms. Both Al–Al bond lengths are 2.77 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.76 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one Pd, and two Al atoms. Both Al–Al bond lengths are 2.69 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and one longer (2.72 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.74 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17Al11Ag by Materials Project

Mg17AgAl11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Ag, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.15 Å. The Mg–Ag bond length is 2.86 Å. There are two shorter (2.99 Å) and two longer (3.19 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.17 Å. There are two shorter (3.08 Å) and four longer (3.10 Å) Mg–Al bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.13 Å) and four longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Ag, and eleven Al atoms. Both Mg–Mg bond lengths are 3.12 Å. The Mg–Ag bond length is 3.22 Å. There are a spread of Mg–Al bond distances ranging from 3.18–3.22 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Ag, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.18 Å. The Mg–Ag bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.14 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Ag, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.18 Å. The Mg–Ag bond length is 2.95 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.21 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.17 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, one Ag, and five Al atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Mg–Mg bond lengths. The Mg–Ag bond length is 3.08 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.18 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.90–3.17 Å. Ag is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and two longer (2.79 Å) Ag–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one Ag, and two equivalent Al atoms. Both Al–Al bond lengths are 2.77 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.76 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one Ag, and two Al atoms. There are one shorter (2.70 Å) and one longer (2.72 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and one longer (2.74 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.77 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

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