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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 Mg2Al5Cu6 by Materials Project

Al5Cu6Mg2 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to one Mg, six equivalent Cu, and eight Al atoms. The Mg–Mg bond length is 2.96 Å. There are two shorter (2.84 Å) and four longer (2.85 Å) Mg–Cu bond lengths. There are a spread of Mg–Al bond distances ranging from 2.99–3.13 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 6-coordinate geometry to six Al atoms. There are four shorter (2.55 Å) and two longer (2.63 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Mg, five equivalent Cu, and four Al atoms. There are four shorter (2.63 Å) and one longer (2.73 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.45–2.53 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four equivalent Mg and four Cu atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to three equivalent Mg and six Cu atoms. In the third Al site, Al is bonded in a cuboctahedral geometry to twelve equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl2Cu by Materials Project

Al2CuMg crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 1-coordinate geometry to three equivalent Cu and ten equivalent Al atoms. There are one shorter (2.65 Å) and two longer (2.82 Å) Mg–Cu bond lengths. There are six shorter (3.04 Å) and four longer (3.12 Å) Mg–Al bond lengths. Cu is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Al atoms. There are two shorter (2.51 Å) and four longer (2.54 Å) Cu–Al bond lengths. Al is bonded in a 3-coordinate geometry to five equivalent Mg and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3(AlCu2)2 by Materials Project

Mg3(Cu2Al)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, eight Cu, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.13 Å. There are a spread of Mg–Cu bond distances ranging from 2.92–2.99 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.02 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, seven Cu, and five Al atoms. The Mg–Mg bond length is 3.17 Å. There are a spread of Mg–Cu bond distances ranging from 2.94–2.99 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.01 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, nine Cu, and three equivalent Al atoms. There are one shorter (3.05 Å) and two longer (3.12 Å) Mg–Mg bond lengths. There are a spread of Mg–Cu bond distances ranging from 2.93–2.99 Å. There are one shorter (2.98 Å) and two longer (3.00 Å) Mg–Al bond lengths. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to six Mg, four Cu, and two equivalent Al atoms to form CuMg6Al2Cu4 cuboctahedra that share corners with five AlMg6Al2Cu4 cuboctahedra, corners with thirteen CuMg6Al2Cu4 cuboctahedra, edges with two equivalent AlMg6Al2Cu4 cuboctahedra, edges with four equivalent CuMg6Al2Cu4 cuboctahedra, faces with six AlMg6Al2Cu4 cuboctahedra, and faces with twelve CuMg6Al3Cu3 cuboctahedra. All Cu–Cu bond lengths are 2.55 Å. Both Cu–Al bond lengths are 2.53 Å. In the second Cu site, Cu is bonded to six Mg, three Cu, and three Al atoms to form distorted CuMg6Al3Cu3 cuboctahedra that share corners with six AlMg6Al2Cu4 cuboctahedra, corners with twelve CuMg6Al2Cu4 cuboctahedra, edges with six equivalent CuMg6Al3Cu3 cuboctahedra, faces with nine CuMg6Al2Cu4 cuboctahedra, and faces with nine AlMg6Al2Cu4 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.57 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.51–2.55 Å. In the third Cu site, Cu is bonded to six equivalent Mg, four Cu, and two equivalent Al atoms to form distorted CuMg6Al2Cu4 cuboctahedra that share corners with four equivalent AlMg6Cu6 cuboctahedra, corners with fourteen CuMg6Al2Cu4 cuboctahedra, edges with six equivalent CuMg6Al2Cu4 cuboctahedra, faces with six equivalent AlMg6Cu6 cuboctahedra, and faces with twelve CuMg6Al2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å. Both Cu–Al bond lengths are 2.51 Å. In the fourth Cu site, Cu is bonded to six Mg, two equivalent Cu, and four Al atoms to form distorted CuMg6Al4Cu2 cuboctahedra that share corners with four equivalent AlMg6Cu6 cuboctahedra, corners with fourteen CuMg6Al2Cu4 cuboctahedra, edges with six CuMg6Al2Cu4 cuboctahedra, faces with eight CuMg6Al2Cu4 cuboctahedra, and faces with ten AlMg6Al2Cu4 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.55 Å) Cu–Al bond lengths. In the fifth Cu site, Cu is bonded to six Mg, four Cu, and two equivalent Al atoms to form distorted CuMg6Al2Cu4 cuboctahedra that share corners with six AlMg6Al2Cu4 cuboctahedra, corners with twelve CuMg6Al2Cu4 cuboctahedra, edges with six CuMg6Al2Cu4 cuboctahedra, faces with seven AlMg6Al2Cu4 cuboctahedra, and faces with eleven CuMg6Al2Cu4 cuboctahedra. Both Cu–Al bond lengths are 2.51 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Mg, four Cu, and two equivalent Al atoms to form distorted AlMg6Al2Cu4 cuboctahedra that share corners with six AlMg6Al2Cu4 cuboctahedra, corners with twelve CuMg6Al2Cu4 cuboctahedra, edges with six AlMg6Al2Cu4 cuboctahedra, faces with four equivalent AlMg6Al2Cu4 cuboctahedra, and faces with fourteen CuMg6Al2Cu4 cuboctahedra. Both Al–Al bond lengths are 2.53 Å. In the second Al site, Al is bonded to six Mg and six Cu atoms to form distorted AlMg6Cu6 cuboctahedra that share corners with eight AlMg6Al2Cu4 cuboctahedra, corners with ten CuMg6Al2Cu4 cuboctahedra, edges with six AlMg6Al2Cu4 cuboctahedra, a faceface with one AlMg6Al2Cu4 cuboctahedra, and faces with seventeen CuMg6Al2Cu4 cuboctahedra. In the third Al site, Al is bonded to six Mg, four Cu, and two equivalent Al atoms to form AlMg6Al2Cu4 cuboctahedra that share corners with eight AlMg6Cu6 cuboctahedra, corners with ten CuMg6Al2Cu4 cuboctahedra, edges with two equivalent AlMg6Al2Cu4 cuboctahedra, edges with four equivalent CuMg6Al2Cu4 cuboctahedra, faces with six AlMg6Al2Cu4 cuboctahedra, and faces with twelve CuMg6Al3Cu3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAlCu by Materials Project

MgCuAl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, six Cu, and six equivalent Al atoms. There are three shorter (3.19 Å) and one longer (3.26 Å) Mg–Mg bond lengths. There are three shorter (2.84 Å) and three longer (3.05 Å) Mg–Cu bond lengths. All Mg–Al bond lengths are 3.13 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, nine Cu, and three equivalent Al atoms. The Mg–Mg bond length is 2.86 Å. There are six shorter (2.99 Å) and three longer (3.10 Å) Mg–Cu bond lengths. All Mg–Al bond lengths are 3.07 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, nine Cu, and three equivalent Al atoms. There are one shorter (2.86 Å) and three longer (3.19 Å) Mg–Mg bond lengths. There are six shorter (2.99 Å) and three longer (3.10 Å) Mg–Cu bond lengths. All Mg–Al bond lengths are 3.07 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to one Mg, three equivalent Cu, and nine equivalent Al atoms. All Mg–Cu bond lengths are 3.08 Å. There are three shorter (3.04 Å) and six longer (3.06 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, nine Cu, and three equivalent Al atoms. There are one shorter (2.86 Å) and three longer (3.19 Å) Mg–Mg bond lengths. There are six shorter (2.99 Å) and three longer (3.10 Å) Mg–Cu bond lengths. All Mg–Al bond lengths are 3.07 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, nine Cu, and three equivalent Al atoms. All Mg–Mg bond lengths are 3.19 Å. There are six shorter (2.99 Å) and three longer (3.10 Å) Mg–Cu bond lengths. All Mg–Al bond lengths are 3.07 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, nine Cu, and three equivalent Al atoms. All Mg–Mg bond lengths are 3.19 Å. There are six shorter (2.99 Å) and three longer (3.10 Å) Mg–Cu bond lengths. All Mg–Al bond lengths are 3.07 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six Mg, three equivalent Cu, and three equivalent Al atoms to form CuMg6Al3Cu3 cuboctahedra that share corners with six equivalent AlMg6Al4Cu2 cuboctahedra, corners with nine CuMg6Al3Cu3 cuboctahedra, edges with six equivalent CuMg6Al3Cu3 cuboctahedra, faces with nine equivalent AlMg6Al4Cu2 cuboctahedra, and faces with ten CuMg6Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.55 Å. All Cu–Al bond lengths are 2.55 Å. In the second Cu site, Cu is bonded to six Mg and six Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with eight CuMg6Al3Cu3 cuboctahedra, corners with ten equivalent AlMg6Al4Cu2 cuboctahedra, edges with two equivalent CuMg6Cu6 cuboctahedra, edges with four equivalent AlMg6Al4Cu2 cuboctahedra, faces with four equivalent AlMg6Al4Cu2 cuboctahedra, and faces with fourteen CuMg6Al3Cu3 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. In the third Cu site, Cu is bonded to six equivalent Mg and six equivalent Al atoms to form CuMg6Al6 cuboctahedra that share corners with twelve equivalent AlMg6Al4Cu2 cuboctahedra, edges with six equivalent CuMg6Al6 cuboctahedra, faces with two equivalent CuMg6Al3Cu3 cuboctahedra, and faces with eighteen equivalent AlMg6Al4Cu2 cuboctahedra. All Cu–Al bond lengths are 2.60 Å. Al is bonded to six Mg, two Cu, and four equivalent Al atoms to form distorted AlMg6Al4Cu2 cuboctahedra that share corners with nine CuMg6Al3Cu3 cuboctahedra, corners with nine equivalent AlMg6Al4Cu2 cuboctahedra, edges with two equivalent CuMg6Cu6 cuboctahedra, edges with four equivalent AlMg6Al4Cu2 cuboctahedra, faces with eight CuMg6Al3Cu3 cuboctahedra, and faces with ten equivalent AlMg6Al4Cu2 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.64 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3(AlCu2)2 by Materials Project

Mg3(Cu2Al)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, nine Cu, and three equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.12 Å. There are a spread of Mg–Cu bond distances ranging from 2.93–2.97 Å. There are one shorter (2.98 Å) and two longer (2.99 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, eight Cu, and four Al atoms. There are one shorter (3.11 Å) and two longer (3.12 Å) Mg–Mg bond lengths. There are a spread of Mg–Cu bond distances ranging from 2.94–2.99 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.04 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, seven Cu, and five Al atoms. The Mg–Mg bond length is 3.12 Å. There are a spread of Mg–Cu bond distances ranging from 2.94–3.00 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.02 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six Mg, four equivalent Cu, and two Al atoms to form distorted CuMg6Al2Cu4 cuboctahedra that share corners with five AlMg6AlCu5 cuboctahedra, corners with thirteen CuMg6Al2Cu4 cuboctahedra, edges with two equivalent AlMg6Al2Cu4 cuboctahedra, edges with four equivalent CuMg6Al2Cu4 cuboctahedra, faces with six AlMg6AlCu5 cuboctahedra, and faces with twelve CuMg6Al4Cu2 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.56 Å) Cu–Cu bond lengths. There are one shorter (2.46 Å) and one longer (2.50 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded to six Mg, two equivalent Cu, and four Al atoms to form CuMg6Al4Cu2 cuboctahedra that share corners with four equivalent AlMg6AlCu5 cuboctahedra, corners with fourteen CuMg6Al2Cu4 cuboctahedra, edges with six CuMg6Al4Cu2 cuboctahedra, faces with eight CuMg6Al2Cu4 cuboctahedra, and faces with ten AlMg6AlCu5 cuboctahedra. Both Cu–Cu bond lengths are 2.55 Å. There are two shorter (2.54 Å) and two longer (2.55 Å) Cu–Al bond lengths. In the third Cu site, Cu is bonded to six Mg, four Cu, and two Al atoms to form distorted CuMg6Al2Cu4 cuboctahedra that share corners with six AlMg6AlCu5 cuboctahedra, corners with twelve CuMg6Al2Cu4 cuboctahedra, edges with six CuMg6Al4Cu2 cuboctahedra, faces with seven AlMg6AlCu5 cuboctahedra, and faces with eleven CuMg6Al2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.55 Å. Both Cu–Al bond lengths are 2.50 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Mg, five Cu, and one Al atom to form distorted AlMg6AlCu5 cuboctahedra that share corners with eight AlMg6AlCu5 cuboctahedra, corners with ten CuMg6Al2Cu4 cuboctahedra, edges with six equivalent AlMg6AlCu5 cuboctahedra, faces with three equivalent AlMg6Al2Cu4 cuboctahedra, and faces with fifteen CuMg6Al2Cu4 cuboctahedra. The Al–Al bond length is 2.61 Å. In the second Al site, Al is bonded to six equivalent Mg and six Cu atoms to form distorted AlMg6Cu6 cuboctahedra that share corners with six equivalent AlMg6AlCu5 cuboctahedra, corners with twelve CuMg6Al2Cu4 cuboctahedra, edges with six equivalent AlMg6Cu6 cuboctahedra, and faces with eighteen CuMg6Al2Cu4 cuboctahedra. In the third Al site, Al is bonded to six Mg, four equivalent Cu, and two equivalent Al atoms to form distorted AlMg6Al2Cu4 cuboctahedra that share corners with eight AlMg6AlCu5 cuboctahedra, corners with ten CuMg6Al2Cu4 cuboctahedra, edges with two equivalent AlMg6Al2Cu4 cuboctahedra, edges with four equivalent CuMg6Al2Cu4 cuboctahedra, faces with six equivalent AlMg6AlCu5 cuboctahedra, and faces with twelve CuMg6Al4Cu2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg11(Al2Cu)6 by Materials Project

Mg11(CuAl2)6 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mg–Mg bond lengths are 2.93 Å. All Mg–Al bond lengths are 3.19 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent Cu and six Al atoms. There are two shorter (2.91 Å) and two longer (2.98 Å) Mg–Cu bond lengths. There are two shorter (2.99 Å) and four longer (3.13 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 3-coordinate geometry to one Mg, three equivalent Cu, and six equivalent Al atoms. The Mg–Mg bond length is 3.26 Å. All Mg–Cu bond lengths are 2.76 Å. All Mg–Al bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mg–Al bond lengths are 3.12 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to two Mg and six equivalent Al atoms. The Mg–Mg bond length is 2.84 Å. All Mg–Al bond lengths are 3.00 Å. Cu is bonded in a 9-coordinate geometry to five Mg and four Al atoms. There are a spread of Cu–Al bond distances ranging from 2.43–2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to five Mg, three equivalent Cu, and three equivalent Al atoms. There are one shorter (2.65 Å) and two longer (2.66 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted single-bond geometry to seven Mg and one Cu atom.

36 MATERIALS SCIENCE↗