Effects of alloying elements on stacking fault energies and electronic structures of binary Mg alloys: A first-principles study

Materials Research Letters

Volumn 2, Issue 1, 2014, Pages 29-36

  Wang, William Yi ^a,d   Shang, Shun Li ^a   Wang, Yi ^a   Mei, Zhi Gang ^a   Darling, Kristopher A ^c   Kecskes, Laszlo J ^c   Mathaudhu, Suveen N ^b   Hui, Xi Dong ^d   Liu, Zi Kui ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b U S ARMY RESEARCH OFFICE   (United States)

^c U S ARMY RESEARCH LABORATORY   (United States)

^d UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING   (China)

Author keywords

Alloying elements; First principles calculations; Magnesium alloys; Stacking faults

Indexed keywords

EID: 85011854255     PISSN: None     EISSN: 21663831     Source Type: Journal    
DOI: 10.1080/21663831.2013.858085     Document Type: Article

References (57)

1. Shang S, Zhang H, Ganeshan S, Liu ZK. The development and application of a thermodynamic database for magnesium alloys. JOM. 2008;60:45–47.
2. Shang SL, Wang WY, Wang Y, Du Y, Zhang JX, Patel AD, Liu ZK.: Temperature-dependent ideal strength and stacking fault energy of fcc Ni: A first-principles study of shear deformation. J. Phys Condes Matter. 2012;24:155402-1–10.
3. Hartford J, von Sydow B, Wahnstrom G, Lundqvist BI. Peierls barriers and stresses for edge dislocations in Pd and Al calculated from first principles. Phys Rev B. 1998;58:2487–2496.
4. Chetty N, Weinert M. Stacking faults in magnesium. Phys Rev B. 1997;56:10844–10851.
5. Argon AS, Moffatt WC. Climb of extended edge dislocations. Acta Metall Mater. 1981;29:293–299.
6. Sastry DH, Prasad YVR, Vasu KI. On the stacking fault energies of some close-packed hexagonal metals. Scripta Matall Mater. 1969;3:927–930.
7. Suzuki M, Kimura T, Koike J, Maruyama K. Effects of zinc on creep strength and deformation substructures in Mg-Y alloy. Mater Sci Eng A. 2004;387–389:706–709.
8. Bernstein N, Tadmor EB. Tight-binding calculations of stacking energies and twinnability in fcc metals. Phys Rev B. 2004;69:094116-1–10.
9. Van Swygenhoven H, Derlet PM, Froseth AG. Stacking fault energies and slip in nanocrystalline metals. Nat Mater. 2004;3:399–403.
10. Lu K, Lu L, Suresh S. Strengthening materials by engineering coherent internal boundaries at the nanoscale. Science. 2009;324:349–352.
11. Zhao YH, Zhu YT, Liao XZ, Horita Z, Langdon TG. Tailoring stacking fault energy for high ductility and high strength in ultrafine grained Cu and its alloy. Appl Phys Lett. 2006;89:121906-1–3.
12. Zhu YT, Liao XZ, Wu XL. Deformation twinning in nanocrystalline materials. Prog Mater Sci. 2010;57:1–62.
13. Li Y, Kong QP. On the relationship between creep rate and stacking-fault energy. Phys Status Solidi A-Appl Res. 1989;113:345–351.
14. Guo Z, Miodownik AP, Saunders N, Schille JP. Influence of stacking-fault energy on high temperature creep of alpha titanium alloys. Scripta Mater. 2006;54:2175–2178.
15. Wen L, Chen P, Tong ZF, Tang BY, Peng LM, Ding WJ. A systematic investigation of stacking faults in magnesium via first-principles calculation. Eur Phys J B. 2009;72:397–403.
16. Nakashima PNH, Smith AE, Etheridge J, Muddle BC. The bonding electron density in aluminum. Science. 2011;331:1583–1586.
17. Trinkle DR and Woodward C. The chemistry of deformation: how solutes soften pure metals. Science. 2005;310:1665–1667.
18. Midgley PA. Electronic bonding revealed by electron diffraction. Science. 2011;331:1528–1529.
19. Kioussis N, Herbranson M, Collins E, Eberhart ME. Topology of electronic charge density and energetics of planar faults in fcc metals. Phys Rev Lett. 2002;88:125501.
20. Kohn W, Sham LJ. Self-consistent equations including exchange and correlation effects. Phys Rev. 1965;140:1133–1138.
21. Wang WY, Shang SL, Wang Y, Darling KA, Mathaudhu SN, Hui XD, Liu ZK. Electron localization morphology of the stacking faults in Mg: a first-principles study. Chem Phys Lett. 2012;551:121–125.
22. Zhang J, Dou Y, Liu G, Guo Z. First-principles study of stacking fault energies in Mg-based binary alloys. Comput Mater Sci. 2013;79:564–569.
23. Muzyk M, Pakiela Z, Kurzydlowski KJ. Generalized stacking fault energy in magnesium alloys: density functional theory calculations. Scripta Mater. 2012;66: 219–222.
24. Zhang Q, Fan TW, Fu L, Tang BY, Peng LM, Ding WJ. Ab-initio study of the effect of rare-earth elements on the stacking faults of Mg solid solutions. Intermetallics. 2012;29:21–26.
25. Zhang Q, Fu L, Fan TW, Tang BY, Peng LM, Ding WJ. Ab initio study of the effect of solute atoms Zn and Y on stacking faults in Mg solid solution. Physica B. 2013;416:39–44.
26. Li XQ, Schonecker S, Zhao JJ, Johansson B, Vitos L. Ideal strength of random alloys from first principles. Phys Rev B. 2013;87:214203-1-12.
27. Fan TW, Tang BY, Peng LM, Ding WJ. First-principles study of long-period stacking ordered-like multi-stacking fault structures in pure magnesium. Scripta Mater. 2011;64:942–945.
28. Han J, Su XM, Jin ZH, Zhu YT. Basal-plane stackingfault energies of Mg: a first-principles study of Li- and Al-alloying effects. Scripta Mater. 2011;64:693–696.
29. Tang PY, Tang BY, Peng LM, Ding WJ. Effect of Y and Zn substitution on elastic properties of 6H-type ABCBCB LPSO structure in Mg97Zn1Y2 alloy. Mater Chem Phys. 2012;131:634–641.
30. Datta A, Waghmare UV, Ramamurty U. Structure and stacking faults in layered Mg-Zn-Y alloys: a firstprinciples study. Acta Mater. 2008;56:2531–2539.
31. Wang Y, Curtarolo S, Jiang C, Arroyave R, Wang T, Ceder G, Chen LQ, Liu ZK. Ab initio lattice stability in comparison with CALPHAD lattice stability. CALPHAD. 2004;28:79–90.
32. Kresse G, Furthmuller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B. 1996;54:11169–11186.
33. Kresse G, Furthmuller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci. 1996;6:15–50.
34. Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B. 1999;59:1758–1775.
35. Wang Y, Perdew JP. Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and highdensity scaling. Phys Rev B. 1991;44:13298–13307.
36. Methfessel M, Paxton AT. High-precision sampling for Brillouin-zone integration in metals. Phys Rev B. 1989;40:3616–3621.
37. Blochl PE, Jepsen O, Andersen OK. Improved tetrahedron method for Brillouin-zone integrations. Phys Rev B. 1994;49:16223–16233.
38. Shang SL, Saengdeejing A, Mei ZG, Kim DE, Zhang H, Ganeshan S, Wang Y, Liu ZK. First-principles calculations of pure elements: equations of state and elastic stiffness constants. Comput Mater Sci. 2010;48:813–826.
39. Fan TW, Zhang Q, Tang BY, Peng LM, Ding WJ. Interaction between stacking faults in pure Mg. Eur phys J B. 2011;82:143–146.
40. Harris J. Simplified method for calculating the energy of weakly interacting fragments. Phys Rev B. 1985;31: 1770–1779.
41. Farid B, Heine V, Engel GE, Robertson IJ. Extremal properties of the Harris-Foulkes functional and an improved screening calculation for the electron-gas. Phys Rev B. 1993;48:11602–11621.
42. Momma K, Izumi F. VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J Appl Crystallogr. 2011;44:1272–1276.
43. Fabris S, Elsasser C. First-principles analysis of cation segregation at grain boundaries in alpha-Al2O3. Acta Mater. 2003;51:71–86.
44. Nie JF, Zhu YM, Liu JZ, Fang XY. Periodic segregation of solute atoms in fully coherent twin boundaries. Science. 2013;340:957–960.
45. Jian WW, Cheng GM, Xu WZ, Koch CC, Wang QD, Zhu YT, Mathaudhu SN. Physics and model of strengthening by parallel stacking faults. Appl Phys Lett. 2013;103:133108-1-4.
46. Jian WW, Cheng GM, Xu WZ, Yuan H, Tsai MH, Wang QD, Koch CC, Zhu YT, Mathaudhu SN. Ultrastrong Mg alloy via nano-spaced stacking faults. Mater Res Lett. 2013;1:61–66.
47. Zhu YM, Morton AJ, Weyland M, Nie JF. Characterization of planar features in Mg-Y-Zn alloys. Acta Mater. 2010;58:464–475.
48. Couret A, Caillard D. An insitu study of prismatic glide in Magnesium. 2. Microscopic activation parameters. Acta Metall Mater. 1985;33:1455–1462.
49. Wang Y, Chen LQ, Liu ZK, Mathaudhu SN. Firstprinciples calculations of twin-boundary and stackingfault energies in magnesium. Scripta Mater. 2010;62: 646–649.
50. Wang H-Y, Zhang N, Wang C, Jiang Q-C. First-principles study of the generalized stacking fault energy in Mg-3Al- 3Sn alloy. Scripta Mater. 2011;65:723–726.
51. Yang S, Kiraly B, Wang WY, Shang S, Cao B, Zeng H, Zhao Y, Li W, Liu Z-K, Cai W, Huang TJ. Fabrication and characterization of beaded SiC quantum rings with anomalous red spectral shift. Adv Mater. 2012;24: 5598–5603.
52. Abe E, Kawamura Y, Hayashi K, Inoue A. Long-period ordered structure in a high-strength nanocrystalline Mg- 1 at% Zn-2 at% Y alloy studied by atomic-resolution Z-contrast STEM. Acta Mater. 2002;50:3845–3857.
53. Itoi T, Seimiya T, Kawamura Y, Hirohashi M. Long period stacking structures observed in Mg 97Zn 1Y 2 alloy. Scripta Mater. 2004;51:107–111.
54. Egusa D, Abe E. The structure of long period stacking/order Mg-Zn-RE phases with extended nonstoichiometry ranges. Acta Mater. 2012;60:166–178.
55. Blaha P, Schwarz K, Dederichs PH. Electronic structure of hcp metals. Phys Rev B. 1988;38:9368–9374.
56. Zhang S, Han Q, Liu ZK. Fundamental understanding of Na-induced high temperature embrittlement in Al-Mg alloys. Philos Mag. 2007;87:147–157.
57. Lu G-H, Zhang Y, Deng S, Wang T, Kohyama M, Yamamoto R, Liu F, Horikawa K, Kanno M. Origin of intergranular embrittlement of Al alloys induced by Na and Ca segregation: grain boundary weakening. Phys Rev B. 2006;73:224115-1–5.