Stability, mechanical and surface properties for hydride of intermetallic L12-Al3Zr
Recent experiments proposed that the precipitated second-phase particles, such as L12-Al3Zr and S phase (Al2CuMg) in Al–Zn–Mg–Cu–Zr alloy, can efficiently trap enrichment H atoms, possibly weakening the H-induced damage of corresponding Al alloy. However, the change of mechanical properties of these...
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Published in | Journal of materials research and technology Vol. 30; pp. 6441 - 6446 |
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Main Authors | , , , , , |
Format | Journal Article |
Language | English |
Published |
Elsevier B.V
01.05.2024
Elsevier |
Subjects | |
Online Access | Get full text |
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Summary: | Recent experiments proposed that the precipitated second-phase particles, such as L12-Al3Zr and S phase (Al2CuMg) in Al–Zn–Mg–Cu–Zr alloy, can efficiently trap enrichment H atoms, possibly weakening the H-induced damage of corresponding Al alloy. However, the change of mechanical properties of these precipitates with trapped H atom could not be explored experimentally. Here, taking intermetallic L12-Al3Zr as example, we performed a theoretical prediction to investigate the effect of trapped H on the mechanical properties of L12-Al3Zr. The results showed that although Al3ZrH compound with H located the at the geometric center is energetic and elastic stable, the lattice parameter of L12-Al3Zr seems to be expanded. The permeated H contributes to improve the hardness, brittleness and elastic anisotropy of L12-Al3Zr. In addition, we used a special method to obtain the numerical value of each (100) non-stoichiometric surface for both L12-Al3Zr and Al3ZrH compounds, providing a valuable supplement in calculating the surface energy of the non-stoichiometric surface for cubic structure. |
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ISSN: | 2238-7854 |
DOI: | 10.1016/j.jmrt.2024.05.042 |