The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe-Mn random alloys

Journal of Physics Condensed Matter

Volumn 23, Issue 24, 2011, Pages

  Gebhardt, T ^a   Music, D ^a   Ekholm, M ^b   Abrikosov, I A ^b   Vitos, L ^c,d   Dick, A ^e   Hickel, T ^e   Neugebauer, J ^e   Schneider, J M ^a  

^a RWTH AACHEN UNIVERSITY   (Germany)

^b LINKÖPING UNIVERSITY   (Sweden)

^c ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^d WIGNER RESEARCH CENTRE FOR PHYSICS   (Hungary)

^e MAX PLANCK INSTITUT FÜR EISENFORSCHUNG GMBH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO APPROACH; AB INITIO METHOD; ADDITION OF AL; BASIS SETS; CHEMICAL DISORDER; ELECTRONIC CONTRIBUTIONS; FCC LATTICE; FCC PHASE; LATTICE STABILITY; MAGNETIC STATE; PREDICTIVE POWER; RANDOM ALLOY; VOLUME CHANGE;

ALUMINUM; CERIUM ALLOYS; MANGANESE; NEON; SILICON;

IRON ALLOYS;

ALLOY; ALUMINUM; IRON; MANGANESE; SILICON;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; MAGNETISM;

ALLOYS; ALUMINUM; COMPUTER SIMULATION; IRON; MAGNETICS; MANGANESE; MODELS, CHEMICAL; SILICON;

EID: 79958203725     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/23/24/246003     Document Type: Article

References (43)

1. Grassel O and Frommeyer G 2002 High-strength and ultra-ductile FeMn (Al, Si) TRIP/TWIP light-weight steels for structural components in automotive engineering Stahl Eisen 122 65-9 (Pubitemid 34452880)
2. Frommeyer G, Brux U and Neumann P 2003 Supra-ductile and high-strength manganese-TRIP/TWIP steels for high energy absorption purposes ISIJ Int. 43 438-46
3. Allain S, Chateau J P, Bouaziz O, Migot S and Guelton N 2004 Correlations between the calculated stacking fault energy and the plasticity mechanisms in Fe-Mn-C alloys Mater. Sci. Eng. A 387 158-62 (Pubitemid 39644755)
4. Grassel O, Kruger L, Frommeyer G and Meyer L W 2000 High strength Fe-Mn-(Al, Si) TRIP/TWIP steels development-properties-application Int. J. Plast. 16 1391-409
5. Tian X, Li H and Zhang Y S 2008 Effect of Al content on stacking fault energy in austenitic Fe-Mn-Al-C alloys J. Mater. Sci. 43 6214-22
6. Schumann H 1974 Einflu der Stapelfehlerenergie auf den kristallographischen Umgitterungsmechanismus der gamma/alpha-Umwandlung in hochlegierten Sthlen Krist. Tech. 9 1141-52
7. Lee Y K and Choi C S 2000 Driving force for gamma - > epsilon martensitic transformation and stacking fault energy of gamma in Fe-Mn binary system Metall. Mater. Trans. A 31 355-60
8. Li J C, Zheng W and Jiang Q 1999 Stacking fault energy of iron-base shape memory alloys Mater. Lett. 38 275-7
9. Tian X and Zhang Y S 2009 Effect of Si content on the stacking fault energy in gamma-Fe-Mn-Si-C alloys: part I. X-ray diffraction line profile analysis Mater. Sci. Eng. A 516 73-7
10. Dumay A, Chateau J P, Allain S, Migot S and Bouaziz O 2008 Influence of addition elements on the stacking-fault energy and mechanical properties of an austenitic Fe-Mn-C steel Mater. Sci. Eng. A 483 184-7 (Pubitemid 351494625)
11. Tian X and Zhang Y S 2009 Effect of Si content on the stacking fault energy in gamma-Fe-Mn-Si-C alloys: part II. Thermodynamic estimation Mater. Sci. Eng. A 516 78-83
12. Olson G B and Cohen M 1976 A general mechanism of martensitic nucleation: I. General concepts and the transformation Metall. Mater. Trans. A 7 1897-904
13. Denteneer P J H and Vanhaeringen W 1987 Stacking-fault energies in semiconductors from 1st-principles calculations J. Phys. C: Solid State Phys. 20 L883-7
14. Kaufman L 1967 Phase Stability in Metals and Alloys (New York: McGraw-Hill)
15. Kaufman L and Bernstein H 1970 Computer Calculation of Phase Diagrams (New York: Academic)
16. Gebhardt T, Music D, Hallstedt B, Ekholm M, Abrikosov I A, Vitos L and Schneider J M 2010 Ab initio lattice stability of fcc and hcp Fe-Mn random alloys J. Phys.: Condens. Matter 22 295402
17. Bisanti P, Mazzone G and Sacchetti F 1987 Electronic-structure of fcc Fe-Mn alloys: II. Spin-density measurements J. Phys. F: Met. Phys. 17 1425-35 (Pubitemid 17621300)
18. Schulthess T C, Butler W H, Stocks G M, Maat S and Mankey G J 1999 Noncollinear magnetism in substitutionally disordered face-centered-cubic FeMn J. Appl. Phys. 85 4842-4 (Pubitemid 129651646)
19. Spisak D and Hafner J 2000 Magnetic structures in ordered and disordered γ-FeMn alloys: ordering due to disorder Phys. Rev. B 61 11569-75
20. Stocks G M, Shelton W A, Schulthess T C, Ujfalussy B, Butler W H and Canning A 2002 On the magnetic structure of γ-FeMn alloys J. Appl. Phys. 91 7355-7
21. Gebhardt T, Music D, Ekholm M, Abrikosov I A, von Appen J, Dronskowski R, Wagner D, Mayer J and Schneider J M 2011 Influence of chemical composition and magnetic effects on the elastic properties of fcc Fe-Mn alloys Acta Mater. 59 1493-501
22. Umebayashi H and Ishikawa Y 1966 Antiferromagnetism of γ Fe-Mn alloys J. Phys. Soc. Japan 21 1281-94
23. Sakuma A 2000 First-principles study on the non-collinear magnetic structures of disordered alloys J. Phys. Soc. Japan 69 3072-83
24. Andersen O K, Jespen O and Krier G 1994 Lectures on Methods of Electronic Structure Calculations (Singapore: World Scientific)
25. Vitos L 2001 Total-energy method based on the exact muffin-tin orbitals theory Phys. Rev. B 64 014107
26. Vitos L, Skriver H L, Johansson B and Kollar J 2000 Application of the exact muffin-tin orbitals theory: the spherical cell approximation Comput. Mater. Sci. 18 24-38
27. Soven P 1967 Coherent-potential model of substitutional disordered alloys Phys. Rev. 156 809-13
28. Vitos L, Abrikosov I A and Johansson B 2001 Anisotropic lattice distortions in random alloys from first-principles theory Phys. Rev. Lett. 87 156401
29. Music D, Takahashi T, Vitos L, Asker C, Abrikosov I A and Schneider J M 2007 Elastic properties of Fe-Mn random alloys studied by ab initio calculations Appl. Phys. Lett. 91 191904
30. Perdew J P, Burke K and Ernzerhof M 1996 Generalized gradient approximation made simple Phys. Rev. Lett. 77 3865-8 (Pubitemid 126631804)
31. Staunton J, Gyorffy B L, Pindor A J, Stocks G M and Winter H 1984 The disordered local moment picture of itinerant magnetism at finite temperatures J. Magn. Magn. Mater. 45 15-22 (Pubitemid 15495199)
32. Kresse G and Hafner J 1993 Ab initio molecular-dynamics for open-shell transition-metals Phys. Rev. B 48 13115-8
33. Kresse G and Joubert D 1999 From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B 59 1758-75
34. Zunger A, Wei S H, Ferreira L G and Bernard J E 1990 Special quasirandom structures Phys. Rev. Lett. 65 353-6
35. von Pezold J, Dick A, Friak M and Neugebauer J 2010 Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: application to Al-Ti Phys. Rev. B 81 094203
36. Alling B, Marten T and Abrikosov I A 2010 Effect of magnetic disorder and strong electron correlations on the thermodynamics of CrN Phys. Rev. B 82 184430
37. Gebhardt T, Music D, Kossmann D, Ekholm M, Abrikosov I A, Vitos L and Schneider J M 2011 Elastic properties of fcc Fe-Mn-X (X = Al, Si) alloys studied by theory and experiment Acta Mater. 59 3145-55
38. Entel P, Herper H C, Hoffmann E, Nepecks G, Wassermann E F, Acet M, Crisan V and Akai H 2000 Understanding iron and its alloys from first principles Phil. Mag. B 80 141-53 (Pubitemid 35388287)
39. Kouvel J S and Kasper J S 1963 Long-range antiferromagnetism in disordered Fe-Ni-Mn alloys J. Phys. Chem. Solids 24 529-36
40. Selke W 1988 The ANNI model-theoretical analysis and experimental application Phys. Rep. 170 213-64
41. Dick A, Hickel T and Neugebauer J 2011 in preparation
42. Yang W S and Wan C M 1990 The influence of aluminium content to the stacking-fault energy in Fe-Mn-Al-C system J. Mater. Sci. 25 1821-3 (Pubitemid 20669306)
43. Abbasi A, Dick A, Hickel T and Neugebauer J 2011 First-principles investigation of the effect of carbon on the stacking fault energy of Fe-C alloys Acta Mater. 59 3041-8