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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 Ce3(Al2Si3)2 by Materials Project

Ce3Al4Si6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Ce–Si bond distances ranging from 3.05–3.11 Å. In the second Ce4+ site, Ce4+ is bonded to six equivalent Si4- atoms to form CeSi6 octahedra that share corners with twelve AlSi4 tetrahedra, edges with six equivalent CeSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Ce–Si bond lengths are 3.01 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Si4- atoms to form AlSi4 tetrahedra that share corners with three equivalent CeSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.50 Å) and one longer (2.57 Å) Al–Si bond lengths. In the second Al3+ site, Al3+ is bonded to four Si4- atoms to form AlSi4 tetrahedra that share corners with three equivalent CeSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent CeSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are three shorter (2.50 Å) and one longer (2.57 Å) Al–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Ce4+ and three equivalent Si4- atoms. All Si–Si bond lengths are 2.40 Å. In the second Si4- site, Si4- is bonded to three equivalent Ce4+ and four Al3+ atoms to form distorted edge-sharing SiCe3Al4 pentagonal bipyramids. In the third Si4- site, Si4- is bonded to three equivalent Ce4+ and four Al3+ atoms to form a mixture of distorted edge and corner-sharing SiCe3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAlSi2 by Materials Project

CeAlSi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Ce–Si bond distances ranging from 3.04–3.11 Å. Al is bonded to four equivalent Si atoms to form a mixture of edge and corner-sharing AlSi4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.56 Å) Al–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Si atoms. All Si–Si bond lengths are 2.39 Å. In the second Si site, Si is bonded to three equivalent Ce and four equivalent Al atoms to form distorted edge-sharing SiCe3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(AlSi)2 by Materials Project

Al2CeSi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce is bonded to six equivalent Si atoms to form distorted CeSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent CeSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Ce–Si bond lengths are 3.03 Å. Al is bonded to four equivalent Si atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent CeSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent CeSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–53°. There are three shorter (2.52 Å) and one longer (2.54 Å) Al–Si bond lengths. Si is bonded to three equivalent Ce and four equivalent Al atoms to form a mixture of distorted corner and edge-sharing SiCe3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAlSi by Materials Project

CeAlSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ce is bonded to six equivalent Al and six equivalent Si atoms to form a mixture of face and edge-sharing CeAl6Si6 cuboctahedra. There are two shorter (3.21 Å) and four longer (3.22 Å) Ce–Al bond lengths. There are four shorter (3.21 Å) and two longer (3.23 Å) Ce–Si bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Ce and three equivalent Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Al–Si bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Ce and three equivalent Si atoms. There are two shorter (3.21 Å) and four longer (3.22 Å) Al–Ce bond lengths. There are two shorter (2.43 Å) and one longer (2.44 Å) Al–Si bond lengths. In the third Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Ce and three equivalent Si atoms. There are two shorter (3.21 Å) and four longer (3.22 Å) Al–Ce bond lengths. There are two shorter (2.43 Å) and one longer (2.44 Å) Al–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Ce and three Al atoms.

36 MATERIALS SCIENCE↗