A unified description of ordering in HCP Mg-RE alloys
Source abstract
Abstract
Abstract High throughput first-principles calculations were employed to unravel the thermodynamic stability of two sets of hierarchical phases, β P ‴ and β S ‴ , in Mg-RE (rare-earth) alloys. The β P ‴ orderings (with compositions greater than xRE=0.125) are predicted to form in the Mg-{La,Ce,Pr,Nd,Pm,Sm} binary alloys, thus explaining experimental observations of RE atoms arranged as hexagonal rings in these alloys. Mg-{Sc,Y,Tb,Dy,Ho,Er,Tm,Lu} alloys are predicted to form β S ′ (xRE=0.125) precipitates without hexagonal ring arrangements. The calculated misfit strains are used to infer the qualitative shapes of the precipitates and their relative aspect ratios. High aspect-ratio precipitates may be formed using alloying elements that encourage the formation of β P ‴ . The predictions in this study can be used to inform alloy design of precipitation strengthened magnesium alloys.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Magnesium Alloys: Properties and Applications · Hydrogen Storage and Materials · Metallurgical and Alloy Processes
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (42)
Show source-provided references
1. Weight loss with magnesium alloys10.1126/science.1182848 ↗
2. Karimzadeh · 1985
3. Structure-property relationships in cast magnesium alloys
4. Ahmed · 1992
5. Magnesium alloys and applications10.1179/mst.1994.10.1.1 ↗
6. Precipitation and hardening in magnesium alloys10.1007/s11661-012-1217-2 ↗
7. A high-specific-strength and corrosion-resistant magnesium alloy10.1038/nmat4435 ↗
8. Processing and properties of magnesium containing a dense uniform dispersion of nanoparticles10.1038/nature16445 ↗
9. Characterization of β′ phase precipitates in an Mg-5 at%Gd alloy aged in a peak hardness condition, studied by high-angle annular detector dark-field scanning transmission electron microscopy10.2320/matertrans.47.2109 ↗
10. Structural changes of precipitates in an Mg-5 at%Gd alloy studied by transmission electron microscopy10.2320/matertrans.48.10 ↗
11. Characterization of β′ precipitate phase in Mg-2 at%Y alloy aged to peak hardness condition by high-angle annular detector dark-field scanning transmission electron microscopy (HAADF-STEM)10.2320/matertrans.48.84 ↗
12. Characterization of precipitates in Mg-Sm alloy aged at 200° C, studied by high-resolution transmission electron microscopy and high-angle annular detector dark-field scanning transmission electron microscopy10.2320/matertrans.M2009046 ↗
13. The structures of precipitates in an Mg-0.5 at%Nd age-hardened alloy studied by HAADF-STEM technique10.2320/matertrans.M2011163 ↗
14. On the early stages of precipitation in dilute Mg-Nd alloys10.1016/j.actamat.2016.01.055 ↗
15. Solute clusters and GP zones in binary Mg-RE alloys10.1016/j.actamat.2015.12.047 ↗
16. Low-temperature long-range oxygen order in YBa2 Cu3 Oz10.1038/343544a0 ↗
17. Nano-precipitates made of atomic pillars revealed by single atom detection in a Mg-Nd alloy10.1063/1.3701272 ↗
18. Precipitation evolution and hardening in Mg-Sm-Zn-Zr alloys10.1016/j.actamat.2016.03.068 ↗
19. Inhomogeneous electron gas10.1103/PhysRev.136.B864 ↗
20. Ab initio molecular dynamics for liquid metals10.1103/PhysRevB.47.558 ↗
21. Ab initio molecular-dynamics simulation of the liquid-metalamorphous-semiconductor transition in germanium10.1103/PhysRevB.49.14251 ↗
22. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
23. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
24. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
25. Generalized gradient approximation made simple- ERRATA10.1103/PhysRevLett.78.1396 ↗
26. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
27. First-principles calculation of lattice stability of C15-M2R and their hypothetical C15 variants (M=Al, Co, Ni; R=Ca, Ce, Nd, Y)
28. Lattice stability of aluminum-rare earth binary systems: a first-principles approach10.1103/PhysRevB.75.174120 ↗
29. Phase stability of magnesium-rare earth binary systems from first-principles calculations10.1016/j.jallcom.2011.03.177 ↗
30. Physical factors controlling the observed high-strength precipitate morphology in Mg-rare earth alloys10.1016/j.actamat.2013.10.066 ↗
31. Formation of high-strength β′ precipitates in Mg-RE alloys: the role of the Mg/β″ interfacial instability10.1016/j.actamat.2014.09.024 ↗
32. CASM · 2015
33. Precipitation in Mg-Sm binary alloy during isothermal ageing: atomic-scale insights from scanning transmission electron microscopy10.1016/j.msea.2016.05.096 ↗
34. A new metastable precipitate phase in MgGdYZr alloy
35. A simulation study of the shape of β′ precipitates in MgY and MgGd alloys10.1016/j.actamat.2012.09.044 ↗
36. Predicting β′ precipitate morphology and evolution in MgRE alloys using a combination of first-principles calculations and phase-field modeling10.1016/j.actamat.2014.05.002 ↗
37. Khachaturyan · 2008
38. A simulation study of β1 precipitation on dislocations in an Mg-rare earth alloy10.1016/j.actamat.2014.04.054 ↗
39. Simulation study of precipitation in an MgYNd alloy10.1016/j.actamat.2012.05.013 ↗
40. Computational study of 〈11¯00〉 symmetric tilt grain boundaries in Mg and Ti10.1016/j.scriptamat.2015.07.028 ↗
41. Effects of precipitate shape and orientation on dispersion strengthening in magnesium alloys10.1016/S1359-6462(02)00497-9 ↗
42. Matplotlib: a 2D graphics environment10.1109/MCSE.2007.55 ↗