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At least 541 records · Page 30
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DOE OSTI2020

Materials Data on Tb3Ir by Materials Project

Tb3Ir is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to three equivalent Ir atoms. There are a spread of Tb–Ir bond distances ranging from 2.87–3.29 Å. In the second Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.78 Å) and one longer (2.88 Å) Tb–Ir bond lengths. Ir is bonded in a 6-coordinate geometry to eight Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Rh by Materials Project

Tb3Rh is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Tb3Rh sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to two equivalent Rh atoms. There are one shorter (2.85 Å) and one longer (2.86 Å) Tb–Rh bond lengths. In the second Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Rh atoms. There are one shorter (2.80 Å) and one longer (2.89 Å) Tb–Rh bond lengths. Rh is bonded in a 6-coordinate geometry to six Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Mn3Ga2Si by Materials Project

Tb3Mn3Ga2Si crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to six equivalent Mn, three Ga, and two equivalent Si atoms. There are a spread of Tb–Mn bond distances ranging from 3.20–3.36 Å. There are one shorter (2.94 Å) and two longer (2.98 Å) Tb–Ga bond lengths. Both Tb–Si bond lengths are 2.95 Å. Mn is bonded in a 12-coordinate geometry to six equivalent Tb, two equivalent Mn, three Ga, and one Si atom. Both Mn–Mn bond lengths are 2.87 Å. There are two shorter (2.67 Å) and one longer (2.80 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.69 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to three equivalent Tb and six equivalent Mn atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Mn atoms. Si is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5Rh3 by Materials Project

Tb5Rh3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to six equivalent Rh atoms to form a mixture of distorted corner, edge, and face-sharing TbRh6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Tb–Rh bond lengths are 3.02 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to five equivalent Rh atoms. There are a spread of Tb–Rh bond distances ranging from 2.88–3.37 Å. Rh is bonded in a 9-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5Bi3 by Materials Project

Tb5Bi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Bi atoms. All Tb–Bi bond lengths are 3.28 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to five equivalent Bi atoms. There are a spread of Tb–Bi bond distances ranging from 3.14–3.45 Å. Bi is bonded in a 9-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbMnAl by Materials Project

TbMnAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Tb, six equivalent Mn, and six equivalent Al atoms. There are two shorter (3.32 Å) and two longer (3.40 Å) Tb–Tb bond lengths. There are two shorter (3.12 Å) and four longer (3.27 Å) Tb–Mn bond lengths. There are four shorter (3.21 Å) and two longer (3.22 Å) Tb–Al bond lengths. Mn is bonded to six equivalent Tb, two equivalent Mn, and four equivalent Al atoms to form MnTb6Mn2Al4 cuboctahedra that share corners with eight equivalent AlTb6Mn4Al2 cuboctahedra, corners with ten equivalent MnTb6Mn2Al4 cuboctahedra, edges with six equivalent MnTb6Mn2Al4 cuboctahedra, faces with six equivalent MnTb6Mn2Al4 cuboctahedra, and faces with twelve equivalent AlTb6Mn4Al2 cuboctahedra. Both Mn–Mn bond lengths are 2.75 Å. All Mn–Al bond lengths are 2.73 Å. Al is bonded to six equivalent Tb, four equivalent Mn, and two equivalent Al atoms to form AlTb6Mn4Al2 cuboctahedra that share corners with eight equivalent MnTb6Mn2Al4 cuboctahedra, corners with ten equivalent AlTb6Mn4Al2 cuboctahedra, edges with six equivalent AlTb6Mn4Al2 cuboctahedra, faces with six equivalent AlTb6Mn4Al2 cuboctahedra, and faces with twelve equivalent MnTb6Mn2Al4 cuboctahedra. Both Al–Al bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5Sn3 by Materials Project

Tb5Sn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Tb–Sn bond lengths are 3.23 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.10–3.58 Å. Sn is bonded in a 9-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Mn3Al by Materials Project

Tb2Mn3Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Tb, nine equivalent Mn, and three equivalent Al atoms. There are one shorter (3.20 Å) and three longer (3.34 Å) Tb–Tb bond lengths. There are three shorter (3.13 Å) and six longer (3.16 Å) Tb–Mn bond lengths. All Tb–Al bond lengths are 3.19 Å. Mn is bonded to six equivalent Tb, four equivalent Mn, and two equivalent Al atoms to form MnTb6Mn4Al2 cuboctahedra that share corners with four equivalent AlTb6Mn6 cuboctahedra, corners with fourteen equivalent MnTb6Mn4Al2 cuboctahedra, edges with six equivalent MnTb6Mn4Al2 cuboctahedra, faces with six equivalent AlTb6Mn6 cuboctahedra, and faces with twelve equivalent MnTb6Mn4Al2 cuboctahedra. All Mn–Mn bond lengths are 2.72 Å. Both Mn–Al bond lengths are 2.67 Å. Al is bonded to six equivalent Tb and six equivalent Mn atoms to form AlTb6Mn6 cuboctahedra that share corners with six equivalent AlTb6Mn6 cuboctahedra, corners with twelve equivalent MnTb6Mn4Al2 cuboctahedra, edges with six equivalent AlTb6Mn6 cuboctahedra, and faces with eighteen equivalent MnTb6Mn4Al2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Mn3Ga2Ge by Materials Project

Tb3Mn3GeGa2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to six equivalent Mn, three Ga, and two equivalent Ge atoms. There are a spread of Tb–Mn bond distances ranging from 3.22–3.32 Å. There are one shorter (2.94 Å) and two longer (2.98 Å) Tb–Ga bond lengths. Both Tb–Ge bond lengths are 2.96 Å. Mn is bonded in a 12-coordinate geometry to six equivalent Tb, two equivalent Mn, three Ga, and one Ge atom. Both Mn–Mn bond lengths are 2.86 Å. There are two shorter (2.66 Å) and one longer (2.78 Å) Mn–Ga bond lengths. The Mn–Ge bond length is 2.75 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Mn atoms. In the second Ga site, Ga is bonded in a distorted q6 geometry to three equivalent Tb and six equivalent Mn atoms. Ge is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbB2Rh3 by Materials Project

TbRh3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to two equivalent Tb, twelve equivalent Rh, and six equivalent B atoms. Both Tb–Tb bond lengths are 3.14 Å. All Tb–Rh bond lengths are 3.14 Å. All Tb–B bond lengths are 3.14 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Tb and four equivalent B atoms. All Rh–B bond lengths are 2.22 Å. B is bonded in a 6-coordinate geometry to three equivalent Tb and six equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4BClO7 by Materials Project

Tb4BO7Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.23–2.36 Å. The Tb–Cl bond length is 3.16 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.29–2.44 Å. The Tb–Cl bond length is 3.01 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.26–2.81 Å. The Tb–Cl bond length is 3.20 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.37 Å. There are one shorter (2.96 Å) and one longer (3.20 Å) Tb–Cl bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tb3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Tb3+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. Cl1- is bonded in a 2-coordinate geometry to five Tb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbTiFe11C by Materials Project

TbTiFe11C crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tb is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent C atoms. The Tb–Ti bond length is 3.17 Å. There are a spread of Tb–Fe bond distances ranging from 3.07–3.30 Å. Both Tb–C bond lengths are 2.44 Å. Ti is bonded in a 1-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.95 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are four shorter (2.46 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.89 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one C atom. There are four shorter (2.48 Å) and two longer (2.65 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.71 Å. The Fe–C bond length is 1.89 Å. In the fourth Fe site, Fe is bonded to two equivalent Tb, one Ti, and nine Fe atoms to form distorted FeTb2TiFe9 cuboctahedra that share corners with ten equivalent FeTb2TiFe9 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with four equivalent FeTb2TiFe9 cuboctahedra, faces with six equivalent FeTb2TiFe9 cuboctahedra, and faces with two equivalent CTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.63 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.98 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.41 Å. C is bonded to two equivalent Tb and four Fe atoms to form CTb2Fe4 octahedra that share corners with eight equivalent FeTb2TiFe9 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, and faces with eight equivalent FeTb2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mesoscale Convective Systems Represented in High Resolution E3SMv2 and Impact of New Cloud and Convection Parameterizations

Mesoscale convective systems (MCSs) play an important role in modulating the global hydrological cycle, general circulation, and radiative energy budget. In this study, we evaluate MCS simulations in the second version of U.S. Department of Energy (DOE) Energy Exascale Earth System Model (E3SMv2). E3SMv2 atmosphere model (EAMv2) is run at the uniform 0.25? horizontal resolution. We track MCSs consistently in the model and observations using the PyFLEXTRKR algorithm, which defines MCS based on both cloud-top brightness temperature (Tb) and surface precipitation. Results from using Tb only to define MCS, commonly used in previous studies, are also discussed. Furthermore, sensitivity experiments are performed to examine the impact of new cloud and convection parameterizations developed for EAMv3 on simulated MCSs. Our results show that EAMv2 simulated MCS precipitation is largely underestimated in the tropics and contiguous United States. This is mainly attributed to the underestimated precipitation intensity in EAMv2. In contrast, the simulated MCS frequency becomes more comparable to observations if MCSs are defined only based on cloud-top Tb. The Tb-based MCS tracking method, however, includes many cloud systems with very weak precipitation which conflicts with the MCS definition. This result illustrates the importance of accounting for precipitation in evaluating simulated MCSs. We also find that the new physics parameterizations help increase the relative contribution of convective precipitation to total precipitation in the tropics, but the simulated MCS properties are generally not improved. This suggests that simulating MCSs will remain a challenge for the next version of E3SM.

Zhang, Meng↗
DOE OSTI2021

Quantitative insights into the dislocation source behavior of twin boundaries suggest a new dislocation source mechanism

Pop-in statistics from nanoindentation with spherical indenters are used to determine the stress required to activate dislocation sources in twin boundaries (TBs) in copper and its alloys. The TB source activation stress is smaller than that needed for bulk single crystals, irrespective of the indenter size, dislocation density and stacking fault energy. Because an array of pre-existing Frank partial dislocations is present at a TB, we propose that dislocation emission from the TB occurs by the Frank partials splitting into Shockley partials moving along the TB plane and perfect lattice dislocations, both of which are mobile. The proposed mechanism is supported by recent high resolution transmission electron microscopy images in deformed nanotwinned (NT) metals and may help to explain some of the superior properties of nanotwinned metals (e.g. high strength and good ductility), as well as the process of detwinning by the collective formation and motion of Shockley partial dislocations along TBs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4CoB13 by Materials Project

Tb4CoB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tb+3.25+ is bonded in a 6-coordinate geometry to one Co2+ and fifteen B+1.15- atoms. The Tb–Co bond length is 2.70 Å. There are a spread of Tb–B bond distances ranging from 2.59–2.92 Å. Co2+ is bonded in a 12-coordinate geometry to four equivalent Tb+3.25+ and eight equivalent B+1.15- atoms. All Co–B bond lengths are 2.18 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Tb+3.25+, one Co2+, and four B+1.15- atoms. There is three shorter (1.80 Å) and one longer (2.13 Å) B–B bond length. In the second B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Tb+3.25+ and eight equivalent B+1.15- atoms. In the third B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Tb+3.25+ and three B+1.15- atoms. The B–B bond length is 1.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Mn3Ga2Si by Materials Project

Tb3Mn3Ga2Si crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to six equivalent Mn, four equivalent Ga, and one Si atom. There are four shorter (3.19 Å) and two longer (3.34 Å) Tb–Mn bond lengths. All Tb–Ga bond lengths are 2.93 Å. The Tb–Si bond length is 2.89 Å. Mn is bonded in a 12-coordinate geometry to six equivalent Tb, two equivalent Mn, two equivalent Ga, and two equivalent Si atoms. Both Mn–Mn bond lengths are 2.72 Å. Both Mn–Ga bond lengths are 2.88 Å. Both Mn–Si bond lengths are 2.52 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Mn atoms. Si is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAl4Ni by Materials Project

TbNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Tb–Ni bond lengths are 3.17 Å. There are a spread of Tb–Al bond distances ranging from 2.99–3.36 Å. Ni is bonded in a 7-coordinate geometry to two equivalent Tb and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.31–2.48 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tb, three equivalent Ni, and one Al atom. The Al–Al bond length is 2.95 Å. In the second Al site, Al is bonded in a distorted q6 geometry to four equivalent Tb and six Al atoms. All Al–Al bond lengths are 2.88 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to three equivalent Tb, one Ni, and four equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Al4NiGe2 by Materials Project

Tb2NiAl4Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to four equivalent Al and five equivalent Ge atoms. All Tb–Al bond lengths are 3.11 Å. There are one shorter (2.95 Å) and four longer (2.97 Å) Tb–Ge bond lengths. Ni is bonded in a body-centered cubic geometry to eight Al atoms. All Ni–Al bond lengths are 2.45 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Ni, five equivalent Al, and two equivalent Ge atoms. There are one shorter (2.62 Å) and four longer (2.93 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.78 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Ni, five Al, and two equivalent Ge atoms. Both Al–Tb bond lengths are 3.11 Å. There are one shorter (2.62 Å) and four longer (2.93 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.78 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Tb and four equivalent Al atoms.

36 MATERIALS SCIENCE↗