First-principles investigation of the Al-Si-Sr ternary system: Ground state determination and mechanical properties

Intermetallics

Volumn 21, Issue 1, 2012, Pages 31-44

  Garay Tapia, A M ^a,b,c   Romero, Aldo H ^a   Trapaga, Gerardo ^a   Arróyave, Raymundo ^b,c  

^a DEPARTAMENTO DE FÍSICA   (Mexico)

^b Department of Electrical and Computer Engineering   (United States)

^c TEXAS A AND M UNIVERSITY   (United States)

Author keywords

A. Silicides, various; A. Ternary alloy systems; B. Thermodynamic and thermochemical properties; C. Phase diagram, prediction (including CALPHAD); E. Ab initio calculations

Indexed keywords

A. TERNARY ALLOY SYSTEMS; B. THERMODYNAMIC AND THERMOCHEMICAL PROPERTIES; C. PHASE DIAGRAM, PREDICTION (INCLUDING CALPHAD); E. AB-INITIO CALCULATIONS; SILICIDES , VARIOUS;

CALCULATIONS; DENSITY (SPECIFIC GRAVITY); DENSITY FUNCTIONAL THEORY; FARM BUILDINGS; GROUND STATE; MECHANICAL STABILITY; METASTABLE PHASES; PHASE DIAGRAMS; SILICIDES; SILICON; SURFACE CHEMISTRY; TERNARY ALLOYS; TERNARY SYSTEMS;

ALUMINUM;

EID: 80155183863     PISSN: 09669795     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.intermet.2011.09.001     Document Type: Article

References (57)

1. J.E. Gruzleski, and B.M. Closset The treatment of liquid aluminum-silicon alloys 1990 American Foundrymen's Society Des Plaines, IL
2. S. Lu, and A. Hellawell The mechanism of silicon modification in aluminum-silicon alloys: impurity induced twinning Metall Mater Trans A 18 1987 1721 1733 (Pubitemid 17652038)
3. F. Lee, J. Major, and F. Samuel Effect of silicon particles on the fatigue crack growth characteristics of Al-12 wt pct Si-0.35 wt pct Mg-(0 to 0.02) wt pct Sr casting alloys Metall Mater Trans A 26 1995 1553 1570
4. K.Y. Nam, D.H. Song, C.W. Lee, S. Lee, Y.H. Park, and K.M. Cho Modification of Mg2Si morphology in as-cast Mg-Al-Si alloys with strontium and antimony Mater Sci Forum 510-511 2006 238 241 (Pubitemid 350048927)
5. M. Dighe, A. Gokhale, and M. Horstemeyer Effect of loading condition and stress state on damage evolution of silicon particles in an Al-Si-Mg-based cast alloy Metall Mater Trans A 33 2002 555 565
6. M. Evans, Y. Wu, V. Kranak, N. Newman, A. Reller, and F.J. Garcia-Garcia Structural properties and superconductivity in the ternary intermetallic compounds mab (M=Ca, Sr, Ba; A=Al, Ga, In; B=Si, Ge, Sn) Phys Rev B 80 2009 064514
7. J. Evers, G. Oehlinge, and H. Ott Superconductivity of SrSi2 and BaGe2 with the -ThSi2-type structure J Less-Commmon Met 69 1980 389 391
8. Y. Zhu, W. Zhang, F. Hua, and L. Li Effect of Si substitution for Al on the structural and hydrogenation properties of the Zintl phase alloy SrAl2 J Alloys Compnd 485 2009 439 443
9. S. Kauzlarich, C. Condron, J. Wassei, T. Ikeda, and G. Snyder Structure and high-temperature thermoelectric properties of SrAl2Si2 J Solid State Chem 182 2009 240 245
10. M. Christensen, S. Johnsen, and B.B. Iversen Thermoelectric clathrates of type I Dalton Trans 39 2010 978
11. R. Schmid Fetzer Aluminium-calcium-silicon. Ternary alloys vol. 3 1990 VHC 628-632
12. M. Wendorrff, and C. Rohr Ba5Al2Ge7 and Ba7Al4Ge9: two new intermetallic phases with unusual Al-Ge anions Z Naturforsch B: Chem Sci 62 2007 1059 1070
13. A. Prince Aluminium-germanium-strontium. Ternary alloys vol. 6 1993 VCH 67-75
14. A.V. Vakhobov, T.D. Dzhuraev, and I.N. Ganiev Contruction of phase diagrams for Sr-Al-Si and Ba-Al-Si by simplex designig method Ind Lab 43 1977 87 98
15. C. Ravi, and C. Wolverton First-principles study of crystal structure and stability of Al-Mg-Si-Cu precipitates Acta Mater 52 2004 4213 4227
16. G. Cordier, and H. Schafer Ca3Al2Ge3, a new phase with a three dimensional AlGe4 tetrahedra network Z Anorg Allg Chem 490 1982 136 140
17. M. Wendorrff, and C. Rohr Sr3Al2Ge4, Ca10Al6Ge9 and Ca20Al6Ge13. new aluminium germanides Z Naturforsch B: Chem Sci 62 2007 1071 1082
18. M. Wendorrff, and C. Rohr Sr-14[Al-4](2)[Ge](3): a Zintl phase with isolated [Ge](4-) and [Al4](8-) anions Z Naturforsch, B: Chem Sci 62 2007 1227 1234
19. A. Widera, and H. Schäfer Darstellung und kristallstruktur von Ba10Al3Ge7 Z Naturforsch B 32 1997 619 624
20. Y. Zhong, C. Wolverton, Y.A. Chang, and Zk L A combined CALPHAD/first-principles remodeling of the thermodynamics of Al-Sr: unsuspected ground state energies by rounding up the (un)usual suspects Acta Mater 52 2004 2739 2745
21. A. Garay, G. Trapaga, L. Zk, and R. Arroyave Thermodynamic modeling of the Si-Sr system CALPHAD 33 2009 550 556
22. N. Saunders, and A. Miodownik CALPHAD (calculation of phase diagrams): a comprehensive guide 1998 Pergamon Oxford, New York
23. M. Born, and K. Huang Dynamical theory of crystal lattices 1956 Clarendon Oxford
24. W. Kohn, and L. Sham Self-consistent equations including exchange and correlation effects Phys Rev 140 1965 A1133 A1138
25. G. Kresse, and J. Furthmüller Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys Rev B 54 1996 11169 11186
26. G. Kresse, and J. Furthmüller Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput Mater Sci 6 1996 15 50 (Pubitemid 126412269)
27. J. Perdew, and A. Zunger Self-interaction correction to density-functional approximations for many-electron systems Phys Rev B 23 1981 5048 5079
28. J. Perdew, and Y. Wang Accurate and simple analytic representation of the electron-gas correlation energy Phys Rev B 45 1992 13244 13249
29. P.E. Blöchl Projector augmented-wave method Phys Rev B 50 1994 17953 17979
30. M. Hj, and P. JD Special points for brillouin-zone integrations Phys Rev B 13 1976 5188 5192
31. M. Methfessel, and A. Paxton High-precision sampling for brillouin-zone integration in metals Phys Rev B 40 1989 3616 3621
32. P. Blöchl, O. Jepsen, and O. Andersen Improved tetrahedron method for brillouin-zone integrations Phys Rev B 49 1994 16223 16233
33. S. Shang, Y. Wang, and Z.K. Liu First-principles elastic constants of alpha- and theta-Al[sub 2]O[sub 3] Appl Phys Lett 90 2007 101909
34. M. Asta, and V. Ozolinš Structural, vibrational, and thermodynamic properties of Al-Sc alloys and intermetallic compounds Phys Rev B 64 2001 094104
35. X. Gonze, and C. Lee Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory Phys Rev B 55 1997 10355 10368
36. S. Wei, and M. Chou Ab initio calculation of force constants and full phonon dispersions Phys Rev Lett 1992 2799 2802
37. A. van de Walle, M. Asta, and G. Ceder The effect of lattice vibrations on substitutional alloy thermodynamics Rev Mod Phys 74 2002 11 45
38. D. Wallace, and H. Callen Thermodynamics of crystals 1998 Dover Publications Mineola, New York
39. L.D. Landau, and V.A. Kalinin 3rd ed. Statistical physics part I course of Theoretical Physics vol. 5 1980 Butterworth Heinemann Oxford
40. A. Oganov, and P. Dorogokupets Intrinsic anharmonicity in equations of state and thermodynamics of solids J Phys: Condens Matter 16 2004 1351 1360
41. A. Garay, M. Williams, G. Trapaga, and R. Arroyave Thermodynamics, lattice stability and defect structure of strontium silicides via first-principles calculations J Alloys Compd 484 2009 822 831
42. B. Sundman, B. Jansson, and J. Andersson The Thermo-Calc databank system CALPHAD 9 1985 153 190
43. A.T. Dinsdale SGTE data for pure elements CALPHAD 15 1991 317 425
44. N. Saunders, A. Miodownik, and A.T. Dinsdale Metastable lattice stabilities for the elements CALPHAD 12 1988 351 374
45. R. Ma, G. Huang, W. Wang, H. Shu, S. Liu, and M. Liu Effect of structure on the superconductivity of CaAlSi and SrAlSi: density functional calculations Physica C: Supercond 468 2008 2233 2240
46. Mazin II, and D.A. Papaconstantopoulos Electronic structure and superconductivity of CaAlSi and SrAlSi Phys Rev B 69 2004 180512
47. R. Meng, B. Lorenz, J. Cmaidalka, Y. Wang, Y. Sun, and J. Lenzi Study of intermetallic compounds isostructural to MgB2. Applied Superconductivity IEEE Trans 13 2003 3042 3046
48. A. Garay, G. Trapaga, A.H. Romero, and R. Arroyave An ab-initio study of the electronic, mechanical and vibrational properties of different AlSi2Sr2 crystalline phases Phys Rev B 83 2011 214111
49. W. Tang, E. Sanville, and G. Henkelman A grid-based Bader analysis algorithm without lattice bias J. Phys: Condens. Matter 21 2009 084204
50. E. Sanville, and D Ks R S, Henkelman G. Improved grid-based algorithm for bader charge allocation J Comput Chem 28 2007 899 908 (Pubitemid 46491698)
51. S. Kuroiwa, T. Hasegawa, T. Kondo, N. Ogita, M. Udagawa, and J. Akimitsu Anomalous phonon properties in the silicide superconductors CaAlSi and SrAlSi Phys Rev B 78 2008 184303
52. B. Lorenz, J. Cmaidalka, R.L. Meng, and C.W. Chu Thermodynamic properties and pressure effect on the superconductivity in CaAlSi and SrAlSi Phys Rev B 68 2003 014512
53. R. Ferro, O. Kubaschewski, H. Hubert, and G. Ibe Aluminium-silicon- strontium. Ternary alloys vol. 8 1993 VCH 270-278
54. G.Q. Huang, L.F. Chen, M. Liu, and D.Y. Xing Electronic structure and electron-phonon interaction in the ternary silicides MAlSi (M=Ca, Sr, and Ba) Phys Rev B 69 2004 064509
55. G.Q. Huang, L.F. Chen, M. Liu, and D.Y. Xing First-principles calculations of pressure effects on the superconducting CaAlSi and SrAlSi Phys Rev B 71 2005 172506
56. W. Setyawan, and S. Curtarolo High-throughput electronic structure calculations: challenges and tools Comp Mater Sci 49 2010 299 312
57. A. van de Walle Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the alloy theoretic automated toolkit CALPHAD 33 2009 266 278