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9 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Temperature-induced structural evolution in liquid Ag-Ga alloys

Temperature-dependent atomic structural evolutions of liquid Ag 60 Ga 40 and Ag 70 Ga 30 alloys have been studied by in situ high-energy x-ray-diffraction (HEXRD) experiments combined with ab initio molecular-dynamics simulations. The experimental data show a reversible structural crossover at about 1050 ~ 1100 (± 50) K in both liquid Ag 60 Ga 40 and Ag 70 Ga 30 alloys. Obvious changes of the electrical resistivity, absolute thermoelectric power, and atomic diffusivity around the similar temperature range for both Ag-Ga liquids strongly support the HEXRD results. The origin of the liquid-to-liquid crossover in both Ag-Ga liquids was suggested to link with the rearrangements of Ag and Ga atoms, i.e., Ag and Ga atoms prefer to associate with themselves in the higher temperature range above 1100 K, consistent with the accelerated increase of the strong covalently bonded Ga–Ga dimers in both Ag-Ga liquids. In addition, more studies from the energy aspect are still desirable to understand the rearrangements of Ag and Ga atoms in the higher temperature range in both Ag-Ga liquids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaAg by Materials Project

AgGa is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ag–Ga bond lengths are 2.87 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaAg2 by Materials Project

Ag2Ga is zeta silver zinc structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to eight Ag and four Ga atoms to form a mixture of distorted corner, edge, and face-sharing AgGa4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.93–3.03 Å. There are two shorter (2.74 Å) and two longer (2.82 Å) Ag–Ga bond lengths. In the second Ag site, Ag is bonded in a 1-coordinate geometry to eight Ag and five Ga atoms. Both Ag–Ag bond lengths are 2.93 Å. There are one shorter (2.85 Å) and four longer (2.92 Å) Ag–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to nine Ag and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.93 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to nine Ag and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Ag by Materials Project

AgGa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ag is bonded to twelve Ga atoms to form AgGa12 cuboctahedra that share corners with four equivalent AgGa12 cuboctahedra, corners with eight equivalent GaGa8Ag4 cuboctahedra, edges with eight equivalent AgGa12 cuboctahedra, edges with sixteen equivalent GaGa8Ag4 cuboctahedra, faces with four equivalent AgGa12 cuboctahedra, and faces with fourteen GaGa8Ag4 cuboctahedra. There are four shorter (2.97 Å) and eight longer (2.98 Å) Ag–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ag and eight Ga atoms to form GaGa8Ag4 cuboctahedra that share corners with twelve equivalent GaGa8Ag4 cuboctahedra, edges with eight equivalent AgGa12 cuboctahedra, edges with sixteen GaGa8Ag4 cuboctahedra, faces with four equivalent AgGa12 cuboctahedra, and faces with fourteen GaGa8Ag4 cuboctahedra. There are four shorter (2.97 Å) and four longer (2.98 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Ag and eight equivalent Ga atoms to form GaGa8Ag4 cuboctahedra that share corners with four equivalent GaGa8Ag4 cuboctahedra, corners with eight equivalent AgGa12 cuboctahedra, edges with twenty-four GaGa8Ag4 cuboctahedra, faces with six equivalent AgGa12 cuboctahedra, and faces with twelve GaGa8Ag4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Ag by Materials Project

AgGa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ag is bonded to twelve equivalent Ga atoms to form AgGa12 cuboctahedra that share corners with six equivalent AgGa12 cuboctahedra, corners with twelve equivalent GaGa8Ag4 cuboctahedra, edges with eighteen equivalent GaGa8Ag4 cuboctahedra, faces with eight equivalent AgGa12 cuboctahedra, and faces with twelve equivalent GaGa8Ag4 cuboctahedra. There are six shorter (2.91 Å) and six longer (3.07 Å) Ag–Ga bond lengths. Ga is bonded to four equivalent Ag and eight equivalent Ga atoms to form distorted GaGa8Ag4 cuboctahedra that share corners with four equivalent AgGa12 cuboctahedra, corners with fourteen equivalent GaGa8Ag4 cuboctahedra, edges with six equivalent AgGa12 cuboctahedra, edges with twelve equivalent GaGa8Ag4 cuboctahedra, faces with four equivalent AgGa12 cuboctahedra, and faces with sixteen equivalent GaGa8Ag4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.90–3.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga5Ag13 by Materials Project

Ag13Ga5 is zeta silver zinc-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 2-coordinate geometry to six Ag and two Ga atoms. There are a spread of Ag–Ag bond distances ranging from 2.88–3.09 Å. There are one shorter (2.72 Å) and one longer (2.75 Å) Ag–Ga bond lengths. In the second Ag site, Ag is bonded in a 12-coordinate geometry to eight Ag and four Ga atoms. There are a spread of Ag–Ag bond distances ranging from 2.97–3.04 Å. There are a spread of Ag–Ga bond distances ranging from 2.76–2.84 Å. In the third Ag site, Ag is bonded in a 2-coordinate geometry to eight Ag and two Ga atoms. There are a spread of Ag–Ag bond distances ranging from 2.88–3.10 Å. There are one shorter (2.70 Å) and one longer (2.79 Å) Ag–Ga bond lengths. In the fourth Ag site, Ag is bonded in a 12-coordinate geometry to two equivalent Ag and four Ga atoms. There are one shorter (2.98 Å) and one longer (2.99 Å) Ag–Ag bond lengths. There are a spread of Ag–Ga bond distances ranging from 2.74–2.84 Å. In the fifth Ag site, Ag is bonded in a 2-coordinate geometry to eight Ag and two Ga atoms. There are a spread of Ag–Ag bond distances ranging from 2.90–3.05 Å. There are one shorter (2.70 Å) and one longer (2.76 Å) Ag–Ga bond lengths. In the sixth Ag site, Ag is bonded in a 12-coordinate geometry to two equivalent Ag and four Ga atoms. Both Ag–Ag bond lengths are 3.01 Å. There are a spread of Ag–Ga bond distances ranging from 2.73–2.87 Å. In the seventh Ag site, Ag is bonded in a 12-coordinate geometry to eight Ag and four Ga atoms. Both Ag–Ag bond lengths are 2.97 Å. There are a spread of Ag–Ga bond distances ranging from 2.75–2.86 Å. In the eighth Ag site, Ag is bonded in a 12-coordinate geometry to nine Ag and three Ga atoms. There are one shorter (2.82 Å) and two longer (2.97 Å) Ag–Ag bond lengths. There are a spread of Ag–Ga bond distances ranging from 2.73–2.83 Å. In the ninth Ag site, Ag is bonded in a 12-coordinate geometry to nine Ag and three Ga atoms. There are one shorter (2.84 Å) and two longer (2.97 Å) Ag–Ag bond lengths. There are a spread of Ag–Ga bond distances ranging from 2.71–2.82 Å. In the tenth Ag site, Ag is bonded in a 12-coordinate geometry to two equivalent Ag and four Ga atoms. There are a spread of Ag–Ga bond distances ranging from 2.73–2.84 Å. In the eleventh Ag site, Ag is bonded in a 12-coordinate geometry to nine Ag and three Ga atoms. There are one shorter (2.83 Å) and two longer (2.97 Å) Ag–Ag bond lengths. There are a spread of Ag–Ga bond distances ranging from 2.72–2.85 Å. In the twelfth Ag site, Ag is bonded in a 12-coordinate geometry to four Ga atoms. There are a spread of Ag–Ga bond distances ranging from 2.75–2.86 Å. In the thirteenth Ag site, Ag is bonded in a 11-coordinate geometry to eleven Ag atoms. Both Ag–Ag bond lengths are 2.97 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to nine Ag and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.97 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to nine Ag and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.97 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to nine Ag and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.97 Å. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to six Ag atoms. In the fifth Ga site, Ga is bonded in a 8-coordinate geometry to six Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaAg3 by Materials Project

Ag3Ga is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ag is bonded to eight equivalent Ag and four equivalent Ga atoms to form AgGa4Ag8 cuboctahedra that share corners with four equivalent GaAg12 cuboctahedra, corners with fourteen equivalent AgGa4Ag8 cuboctahedra, edges with six equivalent GaAg12 cuboctahedra, edges with twelve equivalent AgGa4Ag8 cuboctahedra, faces with four equivalent GaAg12 cuboctahedra, and faces with sixteen equivalent AgGa4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.91–2.96 Å. There are two shorter (2.92 Å) and two longer (2.95 Å) Ag–Ga bond lengths. Ga is bonded to twelve equivalent Ag atoms to form GaAg12 cuboctahedra that share corners with six equivalent GaAg12 cuboctahedra, corners with twelve equivalent AgGa4Ag8 cuboctahedra, edges with eighteen equivalent AgGa4Ag8 cuboctahedra, faces with eight equivalent GaAg12 cuboctahedra, and faces with twelve equivalent AgGa4Ag8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaAg3 by Materials Project

Ag3Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with six equivalent AgAg12 cuboctahedra, corners with twelve equivalent GaGa6Ag6 cuboctahedra, edges with eighteen AgAg12 cuboctahedra, faces with two equivalent GaGa6Ag6 cuboctahedra, and faces with eighteen AgAg12 cuboctahedra. There are six shorter (2.95 Å) and six longer (2.96 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to nine Ag and three equivalent Ga atoms to form AgGa3Ag9 cuboctahedra that share corners with eighteen equivalent AgGa3Ag9 cuboctahedra, edges with six equivalent GaGa6Ag6 cuboctahedra, edges with twelve AgAg12 cuboctahedra, faces with six equivalent GaGa6Ag6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Ag–Ag bond lengths are 2.96 Å. All Ag–Ga bond lengths are 2.83 Å. Ga is bonded to six equivalent Ag and six equivalent Ga atoms to form GaGa6Ag6 cuboctahedra that share corners with six equivalent GaGa6Ag6 cuboctahedra, corners with twelve equivalent AgAg12 cuboctahedra, edges with six equivalent GaGa6Ag6 cuboctahedra, edges with twelve equivalent AgGa3Ag9 cuboctahedra, faces with six equivalent GaGa6Ag6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Ga–Ga bond lengths are 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaAg3 by Materials Project

Ag3Ga is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag is bonded to eight equivalent Ag and four equivalent Ga atoms to form AgGa4Ag8 cuboctahedra that share corners with twelve equivalent AgGa4Ag8 cuboctahedra, edges with eight equivalent GaAg12 cuboctahedra, edges with sixteen equivalent AgGa4Ag8 cuboctahedra, faces with four equivalent GaAg12 cuboctahedra, and faces with fourteen equivalent AgGa4Ag8 cuboctahedra. All Ag–Ag bond lengths are 2.92 Å. All Ag–Ga bond lengths are 2.92 Å. Ga is bonded to twelve equivalent Ag atoms to form GaAg12 cuboctahedra that share corners with twelve equivalent GaAg12 cuboctahedra, edges with twenty-four equivalent AgGa4Ag8 cuboctahedra, faces with six equivalent GaAg12 cuboctahedra, and faces with twelve equivalent AgGa4Ag8 cuboctahedra.

36 MATERIALS SCIENCE↗