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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn2GaCo4Ge by Materials Project

Mn2Co4GaGe is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight Co, three equivalent Ga, and three equivalent Ge atoms. There are a spread of Mn–Co bond distances ranging from 2.47–2.49 Å. All Mn–Ga bond lengths are 2.85 Å. All Mn–Ge bond lengths are 2.88 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Ga, and one Ge atom. All Co–Ga bond lengths are 2.49 Å. The Co–Ge bond length is 2.46 Å. In the second Co site, Co is bonded in a distorted body-centered cubic geometry to four equivalent Mn, one Ga, and three equivalent Ge atoms. The Co–Ga bond length is 2.50 Å. All Co–Ge bond lengths are 2.47 Å. In the third Co site, Co is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Ga, and one Ge atom. There are three shorter (2.47 Å) and one longer (2.48 Å) Co–Mn bond lengths. All Co–Ga bond lengths are 2.49 Å. The Co–Ge bond length is 2.46 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Co atoms. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A Novel Approach for Computing Rigid Body Motion Using Linear Accelerations

Here, a novel approach is presented for computing general rigid body motion based on a few known linear accelerations. This method utilizes linear acceleration data obtained from three distinct points on the body, all within a body-fixed reference frame. The only requirement is that the three chosen points must not be collinear. A system of differential-algebraic equations is derived, combining principles of rigid body kinematics with theory of the rotation group SO(3). These equations provide a framework for numerically computing various motion parameters, including angular velocity, angular acceleration, body orientation, velocity field, acceleration field, and displacement field. By numerically solving this system of equations, we can fully characterize rigid body motion in three-dimensional space. A numerical example is provided to demonstrate the practical implementation and efficacy of the proposed technique, illustrating its potential for accurate motion computation in various applications.

42 ENGINEERING↗
DOE OSTI2020

Materials Data on Mn2InSbPd4 by Materials Project

Mn2Pd4InSb is Heusler-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight Pd and three equivalent Sb atoms. There are a spread of Mn–Pd bond distances ranging from 2.76–2.82 Å. All Mn–Sb bond lengths are 3.24 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent In, and one Sb atom. All Pd–In bond lengths are 2.79 Å. The Pd–Sb bond length is 2.78 Å. In the second Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, one In, and three equivalent Sb atoms. The Pd–In bond length is 2.79 Å. All Pd–Sb bond lengths are 2.79 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent In, and one Sb atom. All Pd–In bond lengths are 2.79 Å. The Pd–Sb bond length is 2.78 Å. In is bonded in a body-centered cubic geometry to eight Pd atoms. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Al2V3 by Materials Project

V3Mn3Al2 is Heusler-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to three equivalent V and five Mn atoms. All V–V bond lengths are 2.57 Å. There are a spread of V–Mn bond distances ranging from 2.56–2.60 Å. In the second V site, V is bonded in a distorted body-centered cubic geometry to one V and seven Mn atoms. The V–V bond length is 2.57 Å. There are a spread of V–Mn bond distances ranging from 2.53–2.57 Å. In the third V site, V is bonded in a distorted body-centered cubic geometry to four V, six Mn, and four Al atoms. There are three shorter (2.98 Å) and three longer (2.99 Å) V–Mn bond lengths. There are three shorter (2.57 Å) and one longer (2.59 Å) V–Al bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Al atoms. There are one shorter (2.54 Å) and three longer (2.57 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven V and four Al atoms. There are three shorter (2.56 Å) and one longer (2.61 Å) Mn–Al bond lengths. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven V and four Al atoms. There are one shorter (2.52 Å) and three longer (2.57 Å) Mn–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted body-centered cubic geometry to three equivalent V and five Mn atoms. In the second Al site, Al is bonded in a distorted body-centered cubic geometry to one V and seven Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Rigorous constraints on three-nucleon forces in chiral effective field theory from fast and accurate calculations of few-body observables

We explore the constraints on the three-nucleon force (3NF) of chiral effective field theory (χ EFT) that are provided by bound-state observables in the A = 3 and A = 4 sectors. Our statistically rigorous analysis incorporates experimental error, computational method uncertainty, and the uncertainty due to truncation of the χ EFT expansion at next-to-next-to-leading order. A consistent solution for the 3 H binding energy, the 4 He binding energy and radius, and the 3 H β-decay rate can only be obtained if χ EFT truncation errors are included in the analysis. Here, the β-decay rate is the only one of these that yields a nondegenerate constraint on the 3NF low-energy constants, which makes it crucial for the parameter estimation. We use eigenvector continuation for fast and accurate emulation of no-core shell model calculations of the few-nucleon observables. This facilitates sampling of the posterior probability distribution, allowing us to also determine the distributions of the parameters that quantify the truncation error. We find a χ EFT expansion parameter of Q = 0.33 ± 0.06 for these observables.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Materials Data on Mn2Fe4SiGe by Materials Project

Mn2Fe4GeSi is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight Fe, three equivalent Ge, and three equivalent Si atoms. There are a spread of Mn–Fe bond distances ranging from 2.40–2.51 Å. All Mn–Ge bond lengths are 2.83 Å. All Mn–Si bond lengths are 2.83 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn, one Ge, and three equivalent Si atoms. The Fe–Ge bond length is 2.50 Å. All Fe–Si bond lengths are 2.43 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Ge, and one Si atom. All Fe–Ge bond lengths are 2.47 Å. The Fe–Si bond length is 2.39 Å. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn, one Ge, and three equivalent Si atoms. There are one shorter (2.40 Å) and three longer (2.46 Å) Fe–Mn bond lengths. The Fe–Ge bond length is 2.50 Å. All Fe–Si bond lengths are 2.43 Å. In the fourth Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn, one Ge, and three equivalent Si atoms. There are one shorter (2.40 Å) and three longer (2.46 Å) Fe–Mn bond lengths. The Fe–Ge bond length is 2.50 Å. All Fe–Si bond lengths are 2.43 Å. In the fifth Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn, one Ge, and three equivalent Si atoms. The Fe–Ge bond length is 2.50 Å. All Fe–Si bond lengths are 2.43 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Fe atoms. Si is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Controlling $H_{3}^{+}$ Formation From Ethane Using Shaped Ultrafast Laser Pulses

An adaptive learning algorithm coupled with 3D momentum-based feedback is used to identify intense laser pulse shapes that control $H_{3}^{+}$ formation from ethane. Specifically, we controlled the ratio of D 2 H + to $D_{3}^{+}$ produced from the D 3 C-CH 3 isotopologue of ethane, which selects between trihydrogen cations formed from atoms on one or both sides of ethane. We are able to modify the D 2 H + :$D_{3}^{+}$ ratio by a factor of up to three. In addition, two-dimensional scans of linear chirp and third-order dispersion are conducted for a few fourth-order dispersion values while the D 2 H + and $D_{3}^{+}$ production rates are monitored. The optimized pulse is observed to influence the yield, kinetic energy release, and angular distribution of the D 2 H + ions while the $D_{3}^{+}$ ion dynamics remain relatively stable. We subsequently conducted COLTRIMS experiments on C 2 D 6 to complement the velocity map imaging data obtained during the control experiments and measured the branching ratio of two-body double ionization. Two-body $D_{3}^{+}$ + $C_{2}D_{3}^{+}$ is the dominant final channel containing $D_{3}^{+}$ ions, although the three-body D + $D_{3}^{+}$ + $C_{2}D_{2}^{+}$ final state is also observed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Materials Data on Mn2SnSbPd4 by Materials Project

Mn2Pd4SnSb is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight Pd and three equivalent Sb atoms. There are a spread of Mn–Pd bond distances ranging from 2.77–2.81 Å. All Mn–Sb bond lengths are 3.23 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, one Sn, and three equivalent Sb atoms. The Pd–Sn bond length is 2.78 Å. All Pd–Sb bond lengths are 2.80 Å. In the second Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Sn, and one Sb atom. All Pd–Sn bond lengths are 2.79 Å. The Pd–Sb bond length is 2.79 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Sn, and one Sb atom. All Pd–Sn bond lengths are 2.79 Å. The Pd–Sb bond length is 2.79 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Sn, and one Sb atom. There are one shorter (2.77 Å) and three longer (2.79 Å) Pd–Mn bond lengths. All Pd–Sn bond lengths are 2.79 Å. The Pd–Sb bond length is 2.79 Å. Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn7Al4V5 by Materials Project

V5Mn7Al4 is Heusler-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to three equivalent V and five Mn atoms. All V–V bond lengths are 2.54 Å. There are a spread of V–Mn bond distances ranging from 2.53–2.56 Å. In the second V site, V is bonded in a distorted body-centered cubic geometry to one V and seven Mn atoms. The V–V bond length is 2.53 Å. All V–Mn bond lengths are 2.53 Å. In the third V site, V is bonded in a body-centered cubic geometry to eight Mn atoms. There are one shorter (2.52 Å) and seven longer (2.53 Å) V–Mn bond lengths. In the fourth V site, V is bonded in a body-centered cubic geometry to eight Mn atoms. There are one shorter (2.51 Å) and seven longer (2.53 Å) V–Mn bond lengths. In the fifth V site, V is bonded in a distorted body-centered cubic geometry to four V, six Mn, and four Al atoms. There are three shorter (2.93 Å) and three longer (2.94 Å) V–Mn bond lengths. There are three shorter (2.53 Å) and one longer (2.56 Å) V–Al bond lengths. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven V and four Al atoms. There are three shorter (2.53 Å) and one longer (2.57 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven V and four Al atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Mn–Al bond lengths. In the third Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Al atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Mn–Al bond lengths. In the fourth Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Al atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Mn–Al bond lengths. In the fifth Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Al atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Mn–Al bond lengths. In the sixth Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Al atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Mn–Al bond lengths. In the seventh Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Al atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Mn–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight Mn atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight Mn atoms. In the third Al site, Al is bonded in a distorted body-centered cubic geometry to one V and seven Mn atoms. In the fourth Al site, Al is bonded in a distorted body-centered cubic geometry to three equivalent V and five Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSnPt by Materials Project

FePtSn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Fe and three equivalent Pt atoms. All Fe–Fe bond lengths are 2.55 Å. All Fe–Pt bond lengths are 2.70 Å. In the second Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Fe and three equivalent Pt atoms. All Fe–Fe bond lengths are 2.53 Å. All Fe–Pt bond lengths are 2.72 Å. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to three equivalent Fe, two Pt, and three equivalent Sn atoms. There are one shorter (2.42 Å) and one longer (2.64 Å) Fe–Pt bond lengths. All Fe–Sn bond lengths are 2.58 Å. In the fourth Fe site, Fe is bonded in a distorted body-centered cubic geometry to three equivalent Fe, two Pt, and three equivalent Sn atoms. There are one shorter (2.41 Å) and one longer (2.65 Å) Fe–Pt bond lengths. All Fe–Sn bond lengths are 2.62 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded to six Sn atoms to form distorted edge-sharing PtSn6 octahedra. There are three shorter (2.72 Å) and three longer (2.77 Å) Pt–Sn bond lengths. In the second Pt site, Pt is bonded in a 7-coordinate geometry to one Fe and six Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.73–2.78 Å. In the third Pt site, Pt is bonded in a distorted body-centered cubic geometry to five Fe and three equivalent Sn atoms. There are two shorter (2.73 Å) and one longer (2.74 Å) Pt–Sn bond lengths. In the fourth Pt site, Pt is bonded in a 7-coordinate geometry to four Fe and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.69 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six Pt atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Fe and three equivalent Pt atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Fe and three equivalent Pt atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to six Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2InCu4Sn by Materials Project

Mn2Cu4InSn is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight Cu and three equivalent Sn atoms. There are one shorter (2.68 Å) and seven longer (2.69 Å) Mn–Cu bond lengths. All Mn–Sn bond lengths are 3.10 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent In, and one Sn atom. All Cu–In bond lengths are 2.69 Å. The Cu–Sn bond length is 2.69 Å. In the second Cu site, Cu is bonded in a body-centered cubic geometry to four equivalent Mn, one In, and three equivalent Sn atoms. The Cu–In bond length is 2.69 Å. All Cu–Sn bond lengths are 2.69 Å. In the third Cu site, Cu is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent In, and one Sn atom. There are one shorter (2.68 Å) and three longer (2.69 Å) Cu–Mn bond lengths. All Cu–In bond lengths are 2.69 Å. The Cu–Sn bond length is 2.69 Å. In the fourth Cu site, Cu is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent In, and one Sn atom. All Cu–In bond lengths are 2.69 Å. The Cu–Sn bond length is 2.69 Å. In is bonded in a distorted body-centered cubic geometry to eight Cu atoms. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScGa4Fe3Co8 by Materials Project

ScFe3Co8Ga4 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to eight Co and six equivalent Ga atoms. There are six shorter (2.55 Å) and two longer (2.61 Å) Sc–Co bond lengths. All Sc–Ga bond lengths are 2.93 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to eight Co and three equivalent Ga atoms. There are a spread of Fe–Co bond distances ranging from 2.44–2.50 Å. All Fe–Ga bond lengths are 2.89 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight Co atoms. There are two shorter (2.46 Å) and six longer (2.50 Å) Fe–Co bond lengths. There are six inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to four Fe and four equivalent Ga atoms. There are one shorter (2.47 Å) and three longer (2.50 Å) Co–Fe bond lengths. There are one shorter (2.46 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to four Fe and four equivalent Ga atoms. There are one shorter (2.46 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the third Co site, Co is bonded in a body-centered cubic geometry to one Sc, three equivalent Fe, and four Ga atoms. There are one shorter (2.43 Å) and three longer (2.52 Å) Co–Ga bond lengths. In the fourth Co site, Co is bonded in a distorted body-centered cubic geometry to three equivalent Sc, one Fe, and four equivalent Ga atoms. There are three shorter (2.49 Å) and one longer (2.68 Å) Co–Ga bond lengths. In the fifth Co site, Co is bonded in a body-centered cubic geometry to four Fe and four Ga atoms. There are one shorter (2.49 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the sixth Co site, Co is bonded in a distorted body-centered cubic geometry to three equivalent Sc, one Fe, and four equivalent Ga atoms. The Co–Fe bond length is 2.44 Å. There are three shorter (2.49 Å) and one longer (2.68 Å) Co–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight Co atoms. In the second Ga site, Ga is bonded in a 8-coordinate geometry to three equivalent Sc, three equivalent Fe, and eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4In2CoNi by Materials Project

Ti4CoNiIn2 is Heusler-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to one Co, three equivalent Ni, and four equivalent In atoms. The Ti–Co bond length is 2.78 Å. All Ti–Ni bond lengths are 2.78 Å. There are three shorter (2.78 Å) and one longer (2.79 Å) Ti–In bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.78 Å. The Ti–Ni bond length is 2.78 Å. All Ti–In bond lengths are 2.78 Å. In the third Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.78 Å. The Ti–Ni bond length is 2.78 Å. All Ti–In bond lengths are 2.78 Å. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.78 Å. The Ti–Ni bond length is 2.78 Å. All Ti–In bond lengths are 2.78 Å. Co is bonded in a body-centered cubic geometry to eight Ti atoms. Ni is bonded in a body-centered cubic geometry to eight Ti atoms. In is bonded in a body-centered cubic geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Model-Independent Searches for New Physics in Multi-Body Invariant Masses

Model-independent searches for physics beyond the Standard Model typically focus on invariant masses of two objects (jets, leptons or photons). In this study, we explore opportunities for similar model-agnostic searches in multi-body invariant masses. In particular, we focus on the situations in which new physics can be observed in a model-independent way in three and four-body invariant masses of jets and leptons. Such searches may have good prospects in finding new physics in the situations when two-body invariant masses, which have been extensively explored at collider experiments in the past, cannot provide sufficient signatures for experimental observations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Materials Data on CdIn2SnAu2 by Materials Project

Au2CdIn2Sn is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded in a body-centered cubic geometry to three equivalent Cd, four In, and one Sn atom. All Au–Cd bond lengths are 2.91 Å. There are one shorter (2.86 Å) and three longer (2.88 Å) Au–In bond lengths. The Au–Sn bond length is 2.86 Å. In the second Au site, Au is bonded in a body-centered cubic geometry to one Cd, four In, and three equivalent Sn atoms. The Au–Cd bond length is 2.89 Å. All Au–In bond lengths are 2.92 Å. All Au–Sn bond lengths are 2.90 Å. Cd is bonded to four Au atoms to form CdAu4 tetrahedra that share corners with four equivalent InAu4 tetrahedra, corners with six equivalent CdAu4 tetrahedra, corners with six equivalent SnAu4 tetrahedra, and edges with six InAu4 tetrahedra. There are two inequivalent In sites. In the first In site, In is bonded to four Au atoms to form distorted InAu4 tetrahedra that share corners with four equivalent SnAu4 tetrahedra, corners with twelve InAu4 tetrahedra, edges with three equivalent CdAu4 tetrahedra, and edges with three equivalent SnAu4 tetrahedra. In the second In site, In is bonded to four Au atoms to form distorted InAu4 tetrahedra that share corners with four equivalent CdAu4 tetrahedra, corners with twelve InAu4 tetrahedra, edges with three equivalent CdAu4 tetrahedra, and edges with three equivalent SnAu4 tetrahedra. Sn is bonded to four Au atoms to form distorted SnAu4 tetrahedra that share corners with four equivalent InAu4 tetrahedra, corners with six equivalent CdAu4 tetrahedra, corners with six equivalent SnAu4 tetrahedra, and edges with six InAu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnV(Co2Si)2 by Materials Project

VMn(Co2Si)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V2+ is bonded in a 8-coordinate geometry to eight Co1+ and six equivalent Si4- atoms. There are two shorter (2.44 Å) and six longer (2.45 Å) V–Co bond lengths. All V–Si bond lengths are 2.83 Å. Mn2+ is bonded in a 8-coordinate geometry to eight Co1+ and six equivalent Si4- atoms. There are two shorter (2.44 Å) and six longer (2.45 Å) Mn–Co bond lengths. All Mn–Si bond lengths are 2.82 Å. There are three inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a distorted body-centered cubic geometry to one V2+, three equivalent Mn2+, and four equivalent Si4- atoms. All Co–Si bond lengths are 2.45 Å. In the second Co1+ site, Co1+ is bonded in a distorted body-centered cubic geometry to three equivalent V2+, one Mn2+, and four equivalent Si4- atoms. All Co–Si bond lengths are 2.45 Å. In the third Co1+ site, Co1+ is bonded in a distorted body-centered cubic geometry to one V2+, three equivalent Mn2+, and four equivalent Si4- atoms. All Co–Mn bond lengths are 2.45 Å. All Co–Si bond lengths are 2.45 Å. Si4- is bonded in a 8-coordinate geometry to three equivalent V2+, three equivalent Mn2+, and eight Co1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Body surface area equations for physically active men and women

Abstract Objectives To improve predictive formulae for estimating body surface area (BSA) in healthy men and women using a modern three‐dimensional scanner technology. Methods Body surface areas were obtained from a convenience sample of 1267 US Marines (464 women and 803 men) using a whole body surface scanner (Size Stream SS20). The reliability of SS20 measures of total and regional BSA within participants was compared across triplicate scans. We then derived a series of formulae to estimate SS20‐measured BSA using various combinations of sex, height, and mass. We also assessed relationships between percent body fat measured by dual‐energy x‐ray absorptiometry and sex‐specific formulae errors in Marines. Results Body surface areas recorded by the SS20 were highly reliable whether measured for the total body or by region (ICC ≥ .962). Formulae estimates of BSA from sex, height, and mass were precise (root‐mean‐square deviation, 0.031 m 2 ). Errors from the Marine Corps formulae were positively associated with percent body fat for men ( p = .001) but not women ( p = .843). Conclusions Clinicians, military leaders, and researchers can use the newly developed BSA formulae for precise estimates in healthy physically active men and women. Users should be aware that height‐ and mass‐based BSA estimates are less accurate for individuals with extremely low or high percent body fat.

Looney, David P.↗
DOE OSTI2020

Looking at the bigger picture: Identifying the photoproducts of pyruvic acid at 193 nm

Here, photodissociation of pyruvic acid (PA) was studied in the gas-phase at 193 nm using two complementary techniques. The time-sliced velocity map imaging arrangement was used to determine kinetic energy release distributions of fragments and estimate dissociation timescales. The multiplexed photoionization mass spectrometer setup was used to identify and quantify photoproducts, including isomers and free radicals, by their mass-to-charge ratios, photoionization spectra, and kinetic time profiles. Using these two techniques, it is possible to observe the major dissociation products of PA photodissociation: CO 2 , CO, H, OH, HCO, CH 2 CO, CH 3 CO, and CH 3 . Acetaldehyde and vinyl alcohol are minor primary photoproducts at 193 nm, but products that are known to arise from their unimolecular dissociation, such as HCO, H 2 CO, and CH 4 , are identified and quantified. A multivariate analysis that takes into account the yields of the observed products and assumes a set of feasible primary dissociation reactions provides a reasonable description of the photoinitiated chemistry of PA despite the necessary simplifications caused by the complexity of the dissociation. These experiments offer the first comprehensive description of the dissociation pathways of PA initiated on the S 3 excited state. Most of the observed products and yields are rationalized on the basis of three reaction mechanisms: (i) decarboxylation terminating in CO 2 + other primary products (~50%); (ii) Norrish type I dissociation typical of carbonyls (~30%); and (iii) O—H and C—H bond fission reactions generating the H atom (~10%). The analysis shows that most of the dissociation reactions create more than two products. This observation is not surprising considering the high excitation energy (~51 800 cm –1 ) and fairly low energy required for dissociation of PA. We find that two-body fragmentation processes yielding CO 2 are minor, and the expected, unstable primary co-fragment, methylhydroxycarbene, is not observed because it probably undergoes fast secondary dissociation and/or isomerization. Norrish type I dissociation pathways generate OH and only small yields of CH 3 CO and HOCO, which have low dissociation energies and further decompose via three-body fragmentation processes. Experiments with d 1 -PA (CH 3 COCOOD) support the interpretations. The dissociation on S 3 is fast, as indicated by the products’ recoil angular anisotropy, but the roles of internal conversion and intersystem crossing to lower states are yet to be determined.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗