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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgAl by Materials Project

MgAl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Al atoms to form MgMg6Al6 cuboctahedra that share corners with twelve MgMg6Al6 cuboctahedra, edges with twelve MgMg6Al6 cuboctahedra, edges with twelve AlMg6Al6 cuboctahedra, faces with six equivalent MgMg6Al6 cuboctahedra, and faces with twelve AlMg6Al6 cuboctahedra. All Mg–Mg bond lengths are 2.99 Å. All Mg–Al bond lengths are 3.04 Å. In the second Mg site, Mg is bonded to ten equivalent Mg and six equivalent Al atoms to form MgMg10Al6 cuboctahedra that share corners with ten equivalent AlMg6Al6 cuboctahedra, corners with twelve MgMg6Al6 cuboctahedra, edges with eight equivalent AlMg6Al6 cuboctahedra, edges with sixteen MgMg6Al6 cuboctahedra, faces with sixteen equivalent MgMg10Al6 cuboctahedra, and faces with eighteen equivalent AlMg6Al6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–5.98 Å. All Mg–Al bond lengths are 3.04 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Mg and six equivalent Al atoms to form AlMg6Al6 cuboctahedra that share corners with twelve AlMg6Al6 cuboctahedra, edges with twelve equivalent MgMg6Al6 cuboctahedra, edges with twelve AlMg6Al6 cuboctahedra, faces with six equivalent AlMg6Al6 cuboctahedra, and faces with twelve equivalent MgMg6Al6 cuboctahedra. All Al–Al bond lengths are 2.99 Å. In the second Al site, Al is bonded to six Mg and six equivalent Al atoms to form AlMg6Al6 cuboctahedra that share corners with five equivalent MgMg10Al6 cuboctahedra, corners with twelve AlMg6Al6 cuboctahedra, edges with ten MgMg6Al6 cuboctahedra, edges with twelve AlMg6Al6 cuboctahedra, faces with six equivalent AlMg6Al6 cuboctahedra, and faces with fifteen MgMg6Al6 cuboctahedra. All Al–Al bond lengths are 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl3 by Materials Project

Al3Mg is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve Al atoms to form MgAl12 cuboctahedra that share corners with six equivalent MgAl12 cuboctahedra, corners with twelve AlMg4Al8 cuboctahedra, edges with eighteen AlMg4Al8 cuboctahedra, faces with eight equivalent MgAl12 cuboctahedra, and faces with twelve AlMg4Al8 cuboctahedra. There are six shorter (2.91 Å) and six longer (2.99 Å) Mg–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with four equivalent MgAl12 cuboctahedra, corners with fourteen AlMg4Al8 cuboctahedra, edges with six equivalent MgAl12 cuboctahedra, edges with twelve AlMg4Al8 cuboctahedra, faces with four equivalent MgAl12 cuboctahedra, and faces with sixteen AlMg4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.83–2.99 Å. In the second Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with four equivalent MgAl12 cuboctahedra, corners with fourteen AlMg4Al8 cuboctahedra, edges with six equivalent MgAl12 cuboctahedra, edges with twelve AlMg4Al8 cuboctahedra, faces with four equivalent MgAl12 cuboctahedra, and faces with sixteen AlMg4Al8 cuboctahedra. Both Al–Al bond lengths are 2.94 Å. In the third Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with four equivalent MgAl12 cuboctahedra, corners with fourteen AlMg4Al8 cuboctahedra, edges with six equivalent MgAl12 cuboctahedra, edges with twelve AlMg4Al8 cuboctahedra, faces with four equivalent MgAl12 cuboctahedra, and faces with sixteen AlMg4Al8 cuboctahedra. There are one shorter (2.83 Å) and one longer (2.99 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl2 by Materials Project

MgAl2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Al atoms to form MgMg6Al6 cuboctahedra that share corners with six equivalent MgMg6Al6 cuboctahedra, corners with six equivalent AlMg3Al9 cuboctahedra, edges with six equivalent MgMg6Al6 cuboctahedra, edges with eighteen equivalent AlMg3Al9 cuboctahedra, faces with six equivalent MgMg6Al6 cuboctahedra, and faces with twelve equivalent AlMg3Al9 cuboctahedra. All Mg–Mg bond lengths are 3.03 Å. All Mg–Al bond lengths are 3.00 Å. Al is bonded to three equivalent Mg and nine equivalent Al atoms to form distorted AlMg3Al9 cuboctahedra that share corners with three equivalent MgMg6Al6 cuboctahedra, corners with nine equivalent AlMg3Al9 cuboctahedra, edges with nine equivalent MgMg6Al6 cuboctahedra, edges with fifteen equivalent AlMg3Al9 cuboctahedra, faces with six equivalent MgMg6Al6 cuboctahedra, and faces with twelve equivalent AlMg3Al9 cuboctahedra. There are three shorter (2.78 Å) and six longer (3.03 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al13 by Materials Project

Mg16Al13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.17 Å. There are a spread of Mg–Al bond distances ranging from 3.17–3.22 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.84–3.14 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.14 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.22 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to three Mg and seven Al atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.13 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.16 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.17 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. The Mg–Mg bond length is 2.99 Å. There are two shorter (3.05 Å) and four longer (3.11 Å) Mg–Al bond lengths. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.21 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.87–3.13 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.77 Å. In the second Al site, Al is bonded in a distorted q6 geometry to seven Mg and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.79 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and one longer (2.77 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. Both Al–Al bond lengths are 2.93 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.74 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to seven Mg and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.75 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the eighth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al13 by Materials Project

Mg16Al13 is gamma-brass-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg and thirteen Al atoms. All Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.23 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.02 Å) and one longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.09–3.12 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.17 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Mg and six Al atoms. Both Mg–Mg bond lengths are 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.11 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.86–3.18 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to seven Mg and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.06 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.69 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to four Mg and six equivalent Al atoms. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl3 by Materials Project

Al3Mg is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to fourteen Al atoms. There are eight shorter (2.86 Å) and six longer (3.30 Å) Mg–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Al atoms. All Al–Al bond lengths are 2.86 Å. In the second Al site, Al is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl by Materials Project

MgAl is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Al atoms to form MgMg4Al8 cuboctahedra that share corners with twelve equivalent MgMg4Al8 cuboctahedra, edges with eight equivalent MgMg4Al8 cuboctahedra, edges with sixteen equivalent AlMg8Al4 cuboctahedra, faces with eight equivalent AlMg8Al4 cuboctahedra, and faces with ten equivalent MgMg4Al8 cuboctahedra. All Mg–Mg bond lengths are 3.01 Å. All Mg–Al bond lengths are 3.00 Å. Al is bonded to eight equivalent Mg and four equivalent Al atoms to form distorted AlMg8Al4 cuboctahedra that share corners with twelve equivalent AlMg8Al4 cuboctahedra, edges with eight equivalent AlMg8Al4 cuboctahedra, edges with sixteen equivalent MgMg4Al8 cuboctahedra, faces with eight equivalent MgMg4Al8 cuboctahedra, and faces with ten equivalent AlMg8Al4 cuboctahedra. All Al–Al bond lengths are 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl2 by Materials Project

MgAl2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve Al atoms. There are one shorter (3.23 Å) and three longer (3.36 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.14–3.22 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Mg and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlMg6Al6 cuboctahedra. All Al–Al bond lengths are 2.71 Å. In the second Al site, Al is bonded to six equivalent Mg and six Al atoms to form a mixture of face, edge, and corner-sharing AlMg6Al6 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.81 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl2 by Materials Project

MgAl2 is Cuprite structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mg is bonded to six equivalent Al atoms to form a mixture of distorted edge and corner-sharing MgAl6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two shorter (2.64 Å) and four longer (2.85 Å) Mg–Al bond lengths. Al is bonded in a 4-coordinate geometry to three equivalent Mg and one Al atom. The Al–Al bond length is 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl by Materials Project

MgAl is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to four equivalent Al atoms to form corner-sharing MgAl4 tetrahedra. All Mg–Al bond lengths are 2.79 Å. Al is bonded to four equivalent Mg atoms to form corner-sharing AlMg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Al by Materials Project

AlMg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight equivalent Mg and four equivalent Al atoms to form MgMg8Al4 cuboctahedra that share corners with four equivalent MgMg8Al4 cuboctahedra, corners with eight equivalent AlMg12 cuboctahedra, edges with twenty-four MgMg8Al4 cuboctahedra, faces with six equivalent AlMg12 cuboctahedra, and faces with twelve MgMg8Al4 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. All Mg–Al bond lengths are 3.10 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Al atoms to form MgMg8Al4 cuboctahedra that share corners with twelve equivalent MgMg8Al4 cuboctahedra, edges with eight equivalent AlMg12 cuboctahedra, edges with sixteen MgMg8Al4 cuboctahedra, faces with four equivalent AlMg12 cuboctahedra, and faces with fourteen MgMg8Al4 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. All Mg–Al bond lengths are 3.10 Å. Al is bonded to twelve Mg atoms to form AlMg12 cuboctahedra that share corners with four equivalent AlMg12 cuboctahedra, corners with eight equivalent MgMg8Al4 cuboctahedra, edges with eight equivalent AlMg12 cuboctahedra, edges with sixteen equivalent MgMg8Al4 cuboctahedra, faces with four equivalent AlMg12 cuboctahedra, and faces with fourteen MgMg8Al4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Al by Materials Project

AlMg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.00 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Mg–Al bond lengths are 3.00 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Al by Materials Project

AlMg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Al atoms to form MgMg8Al4 cuboctahedra that share corners with four equivalent AlMg12 cuboctahedra, corners with fourteen equivalent MgMg8Al4 cuboctahedra, edges with six equivalent AlMg12 cuboctahedra, edges with twelve equivalent MgMg8Al4 cuboctahedra, faces with four equivalent AlMg12 cuboctahedra, and faces with sixteen equivalent MgMg8Al4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.12 Å. There are two shorter (3.08 Å) and two longer (3.09 Å) Mg–Al bond lengths. Al is bonded to twelve equivalent Mg atoms to form AlMg12 cuboctahedra that share corners with six equivalent AlMg12 cuboctahedra, corners with twelve equivalent MgMg8Al4 cuboctahedra, edges with eighteen equivalent MgMg8Al4 cuboctahedra, faces with eight equivalent AlMg12 cuboctahedra, and faces with twelve equivalent MgMg8Al4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl by Materials Project

MgAl is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing MgMg4Al8 cuboctahedra. There are two shorter (3.02 Å) and two longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.94–3.09 Å. Al is bonded in a 12-coordinate geometry to eight equivalent Mg and two equivalent Al atoms. Both Al–Al bond lengths are 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Crystal Structure Prediction of Binary Alloys via Deep Potential

Predicting crystal structure has been a challenging problem in physics and materials science for a long time. A reliable energy calculation engine combined with an efficient global search algorithm, such as particle swarm optimization algorithm or genetic algorithm, is needed to conduct crystal structure prediction. In recent years, machine learning-based interatomic potential energy surface models have been proposed, potentially allowing us to perform crystal structure prediction for systems with the accuracy of density functional theory (DFT) and the speed of empirical force fields. In this paper, we employ a previously developed Deep Potential model to predict the intermetallic compound of the aluminum–magnesium system, and find six meta-stable phases with negative or nearly zero formation energy. In particular, Mg 12 Al 8 shows excellent ductility and Mg 5 Al 27 has a high Young's modulus. Based on our benchmark results, we propose a relatively robust structure screening criterion that selects potentially stable structures from the Deep Potential-based convex hull and performs DFT refinement. By using this criterion, the computational cost needed to construct the convex hull with ab initio accuracy can be dramatically reduced.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2021

On the Loading Rate Dependence of Environment-assisted Cracking in Sensitized AA5456-H116 Exposed to Marine Environments

The influence of the applied loading rate (dK/dt) on the environment-assisted cracking (EAC) behavior of sensitized AA5456-H116 in 0.6 M NaCl at applied potentials ranging from −800 to −900 mV_SCE is assessed via a rising-K testing framework. The applied potential strongly affects the dK/dt-dependence of EAC with results suggesting a minimal influence for potentials more positive than −830 mVSCE and a stronger dK/dt-dependence for potentials more negative than −830 mV_SCE. Crack growth rates measured using rising versus static K testing are compared, which demonstrates that rising K methods consistently yield conservative EAC metrics with increased efficiency.

Al-Mg↗