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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Thermodynamic Modeling of the Al-Ce-Cu-Mg-Si System and Its Application to Aluminum-Cerium Alloy Design

Recently discovered AlCe alloys have shown promise in a number of applications, but the propensity of Ce to react with Al and other alloying elements can complicate the phase equilibria and design approach. To solve this, the CALPHAD method is used to explore an alloy within the quinary Al-Ce-Cu-Mg-Si system by developing a thermodynamic database with self-consistent parameters. The database includes a description of all 10 binary systems and 8 ternary systems consisting of: (i) 6 Al-containing ternaries (Al-Ce-Cu, Al-Ce-Mg, Al-Ce-Si, Al-Cu-Mg, Al-Cu-Si and Al-Mg-Si); and (ii) 2 additional ternaries that include Mg and Si (i.e., Ce-Mg-Si and Cu-Mg-Si). The thermodynamic description for the Al-Ce-Mg and Al-Mg-Si systems were reassessed to ensure consistency with the binary systems and the Ce-Mg-Si system is presented for the first time and compared to theoretical data from DFT (Density Functional Theory). In addition to the ternary interactions, the quaternary compound Al3Cu2Mg9Si7 and solid solution extending from the ternary Al2CuMg phase (Al,Si)2CuMg are incorporated. The CALPHAD method is employed and leveraged through the use of a Materials Design Simulator (MDS) to accelerate the design of novel aluminum-cerium-based alloys. The combination of a CALPHAD-based framework with experimental efforts and industrial insight permits the development of three new Al-Ce alloys: Al-3.5Ce-0.4Mg-7Si (Ce-modified A356), Al-5Ce-1Cu-0.5Mg-10Si and Al-19Ce-0.9Mg-1.1Si.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(Al2Cu)4 by Materials Project

Al8Cu4Ce crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Ce–Cu bond lengths are 3.39 Å. There are four shorter (3.09 Å) and eight longer (3.22 Å) Ce–Al bond lengths. Cu is bonded to two equivalent Ce, two equivalent Cu, and eight Al atoms to form a mixture of distorted face, edge, and corner-sharing CuCe2Al8Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.56 Å. There are four shorter (2.58 Å) and four longer (2.71 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Ce, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.83 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ce, four equivalent Cu, and six Al atoms. Both Al–Al bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAlCu4 by Materials Project

CeCu4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fourteen Cu and four equivalent Al atoms. There are a spread of Ce–Cu bond distances ranging from 2.93–3.31 Å. All Ce–Al bond lengths are 3.34 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, four equivalent Cu, and two equivalent Al atoms. All Cu–Cu bond lengths are 2.57 Å. Both Cu–Al bond lengths are 2.56 Å. In the second Cu site, Cu is bonded to four equivalent Ce, six Cu, and two equivalent Al atoms to form distorted CuCe4Al2Cu6 cuboctahedra that share corners with four equivalent AlCe4Cu8 cuboctahedra, corners with twelve equivalent CuCe4Al2Cu6 cuboctahedra, edges with four equivalent AlCe4Cu8 cuboctahedra, edges with six equivalent CuCe4Al2Cu6 cuboctahedra, faces with four equivalent AlCe4Cu8 cuboctahedra, and faces with six equivalent CuCe4Al2Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.60 Å. Both Cu–Al bond lengths are 2.56 Å. Al is bonded to four equivalent Ce and eight Cu atoms to form distorted AlCe4Cu8 cuboctahedra that share corners with eight equivalent CuCe4Al2Cu6 cuboctahedra, corners with eight equivalent AlCe4Cu8 cuboctahedra, edges with two equivalent AlCe4Cu8 cuboctahedra, edges with eight equivalent CuCe4Al2Cu6 cuboctahedra, faces with two equivalent AlCe4Cu8 cuboctahedra, and faces with eight equivalent CuCe4Al2Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAl3Cu by Materials Project

CeCuAl3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Cu and twelve Al atoms. All Ce–Cu bond lengths are 3.41 Å. There are eight shorter (3.24 Å) and four longer (3.41 Å) Ce–Al bond lengths. Cu is bonded to four equivalent Ce and eight Al atoms to form distorted CuCe4Al8 tetrahedra that share corners with four equivalent AlCe4Al4Cu4 cuboctahedra, corners with twelve equivalent CuCe4Al8 tetrahedra, edges with two equivalent AlCe4Al4Cu4 cuboctahedra, faces with four equivalent AlCe4Al4Cu4 cuboctahedra, and faces with four equivalent CuCe4Al8 tetrahedra. There are four shorter (2.54 Å) and four longer (2.99 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to four equivalent Ce, two equivalent Cu, and three Al atoms. There are one shorter (2.52 Å) and two longer (2.54 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Ce, four equivalent Cu, and four equivalent Al atoms to form AlCe4Al4Cu4 cuboctahedra that share corners with twelve equivalent AlCe4Al4Cu4 cuboctahedra, corners with four equivalent CuCe4Al8 tetrahedra, edges with two equivalent CuCe4Al8 tetrahedra, faces with four equivalent AlCe4Al4Cu4 cuboctahedra, and faces with four equivalent CuCe4Al8 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAlCu4 by Materials Project

CeCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (3.30 Å) and twelve longer (3.63 Å) Ce–Cu bond lengths. All Ce–Al bond lengths are 3.30 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Cu atoms. All Cu–Cu bond lengths are 2.77 Å. In the second Cu site, Cu is bonded to four equivalent Ce, six Cu, and two equivalent Al atoms to form a mixture of distorted face, edge, and corner-sharing CuCe4Al2Cu6 cuboctahedra. There are two shorter (2.84 Å) and two longer (2.88 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.78 Å. Al is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAl3Cu by Materials Project

CeCuAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All Ce–Cu bond lengths are 3.31 Å. There are a spread of Ce–Al bond distances ranging from 3.16–3.39 Å. Cu is bonded in a 5-coordinate geometry to four equivalent Ce and five Al atoms. There are one shorter (2.37 Å) and four longer (2.46 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to four equivalent Ce and one Cu atom. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to four equivalent Ce and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAl2Cu3 by Materials Project

CeCu3Al2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to twelve equivalent Cu and six equivalent Al atoms. All Ce–Cu bond lengths are 3.33 Å. All Ce–Al bond lengths are 3.07 Å. Cu is bonded to four equivalent Ce and four equivalent Al atoms to form a mixture of distorted edge, corner, and face-sharing CuCe4Al4 cuboctahedra. All Cu–Al bond lengths are 2.53 Å. Al is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAlCu by Materials Project

CeCuAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 5-coordinate geometry to five Cu and six equivalent Al atoms. There are four shorter (2.96 Å) and one longer (2.97 Å) Ce–Cu bond lengths. There are two shorter (3.22 Å) and four longer (3.30 Å) Ce–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted q6 geometry to three equivalent Ce and six equivalent Al atoms. All Cu–Al bond lengths are 2.63 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Al atoms. All Cu–Al bond lengths are 2.80 Å. Al is bonded to six equivalent Ce, four Cu, and two equivalent Al atoms to form a mixture of distorted face, edge, and corner-sharing AlCe6Al2Cu4 cuboctahedra. Both Al–Al bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗