메뉴 건너뛰기




Volumn 2, Issue 3, 2012, Pages 669-681

Non-stoichiometry and calphad modeling of Frank-Kasper phases

Author keywords

Calphad; DFT calculations; Frank Kasper; Non stoichiometry; Rietveld method

Indexed keywords


EID: 84875791603     PISSN: None     EISSN: 20763417     Source Type: Journal    
DOI: 10.3390/app2030669     Document Type: Review
Times cited : (24)

References (59)
  • 1
    • 0001450522 scopus 로고
    • Miscellaneous novel intermetallics
    • Westbrook, J.H., Fleischer, R.L., Eds.; John Wiley & Sons Ltd.: Hoboken, NJ, USA
    • Fleischer, R.L. Miscellaneous novel intermetallics. In Intermetallic Compounds; Westbrook, J.H., Fleischer, R.L., Eds.; John Wiley & Sons Ltd.: Hoboken, NJ, USA, 1994; Volume 2, pp. 237-256
    • (1994) InIntermetallic Compounds , vol.2 , pp. 237-256
    • Fleischer, R.L.1
  • 2
    • 0000802134 scopus 로고
    • Complex alloy structures regarded as sphere packings I. Definitions and basic principles
    • Frank, F.C.; Kasper, J.S. Complex alloy structures regarded as sphere packings. I. Definitions and basic principles. Acta Crystallogr. 1958, 11, 184-190
    • (1958) Acta Crystallogr , vol.11 , pp. 184-190
    • Frank, F.C.1    Kasper, J.S.2
  • 3
    • 0000802136 scopus 로고
    • Complex alloy structures regarded as sphere packings II. Analysis and classification of representative structures
    • Frank, F.C.; Kasper, J.S. Complex alloy structures regarded as sphere packings. II. Analysis and classification of representative structures. Acta Crystallogr. 1959, 12, 483-499
    • (1959) Acta Crystallogr , vol.12 , pp. 483-499
    • Frank, F.C.1    Kasper, J.S.2
  • 4
    • 16344391367 scopus 로고
    • Topologically close-packed structures of transition metal alloys
    • Sinha, A.K. Topologically close-packed structures of transition metal alloys. Prog. Mater. Sci. 1972, 15, 79-185
    • (1972) Prog. Mater. Sci , vol.15 , pp. 79-185
    • Sinha, A.K.1
  • 5
    • 0000669688 scopus 로고
    • Evidences of transitory metastable phases in refractory metals solidified from highly undercooled liquids in a drop tube
    • Cortella, L.; Vinet, B.; Desré, P.J.; Pasturel, A.; Paxton, A.T.; van Schilfgaarde, M. Evidences of transitory metastable phases in refractory metals solidified from highly undercooled liquids in a drop tube. Phys. Rev. Lett. 1993, 70, 1469-1472
    • (1993) Phys. Rev. Lett , vol.70 , pp. 1469-1472
    • Cortella, L.1    Vinet, B.2    Desré, P.J.3    Pasturel, A.4    Paxton, A.T.5    van Schilfgaarde, M.6
  • 6
    • 0001348976 scopus 로고
    • The crystal structure of ß-tantalum
    • Moseley, P.T.; Seabrook, C.J. The crystal structure of ß-tantalum. Acta Crystallogr. 1973, B29, 1170-1171
    • (1973) Acta Crystallogr , vol.B29 , pp. 1170-1171
    • Moseley, P.T.1    Seabrook, C.J.2
  • 10
  • 12
    • 0023367282 scopus 로고
    • Evolutions structurales développées au sein de la phase s Fe-Cr
    • Vilar, R.; Cizeron, G. Evolutions structurales développées au sein de la phase s Fe-Cr. Acta Metall. 1987, 35, 1229-1236
    • (1987) Acta Metall , vol.35 , pp. 1229-1236
    • Vilar, R.1    Cizeron, G.2
  • 13
    • 0036139270 scopus 로고    scopus 로고
    • Structure and Mössbauer spectra for the Fe-Cr system: From bulk alloy to nanoparticules
    • Petrov, Y.I.; Shafranovsky, E.A.; Krupyanskii, Y.F.; Essine, S.V. Structure and Mössbauer spectra for the Fe-Cr system: From bulk alloy to nanoparticules. J. Appl. Phys. 2002, 91, 352-361
    • (2002) J. Appl. Phys , vol.91 , pp. 352-361
    • Petrov, Y.I.1    Shafranovsky, E.A.2    Krupyanskii, Y.F.3    Essine, S.V.4
  • 14
    • 33847322607 scopus 로고    scopus 로고
    • Site occupation and local hyperfine fields in s Fe-Cr alloys
    • Cieslak, J.; Reissner, M.; Steiner, W.; Dubiel, S.M. Site occupation and local hyperfine fields in s Fe-Cr alloys. J. Magn. Magn. Mater. 2007, 310, e613-e615
    • (2007) J. Magn. Magn. Mater , vol.310 , pp. e613-e615
    • Cieslak, J.1    Reissner, M.2    Steiner, W.3    Dubiel, S.M.4
  • 15
    • 77955446568 scopus 로고    scopus 로고
    • Sublattice magnetism in s-phase Fe100-xVx (x = 34.4, 39.9, and 47.9) studied via zero-field 51V NMR
    • Dubiel, S.M.; Tozoni, J.R.; Cieslak, J.; Braz, D.C.; Vidoto, E.L.G.; Bonagamba, T.J. Sublattice magnetism in s-phase Fe100-xVx (x = 34.4, 39.9, and 47.9) studied via zero-field 51V NMR. Phys. Rev. 2010, B81, 184407:1-184407:5
    • (2010) Phys. Rev , vol.B81
    • Dubiel, S.M.1    Tozoni, J.R.2    Cieslak, J.3    Braz, D.C.4    Vidoto, E.L.G.5    Bonagamba, T.J.6
  • 16
    • 0036761324 scopus 로고    scopus 로고
    • Contribution of the Rietveld method to non-stoichiometric phase modeling. Part I: Generalities
    • Joubert, J.-M. Contribution of the Rietveld method to non-stoichiometric phase modeling. Part I: Generalities. Calphad 2002, 26, 419-425
    • (2002) Calphad , vol.26 , pp. 419-425
    • Joubert, J.-M.1
  • 17
    • 0036760645 scopus 로고    scopus 로고
    • Contribution of the Rietveld method to non-stoichiometric phase modeling. Part II: Experimental examples
    • Joubert, J.-M.; Feutelais, Y. Contribution of the Rietveld method to non-stoichiometric phase modeling. Part II: Experimental examples. Calphad 2002, 26, 427-438
    • (2002) Calphad , vol.26 , pp. 427-438
    • Joubert, J.-M.1    Feutelais, Y.2
  • 18
    • 54849403970 scopus 로고    scopus 로고
    • Mixed site occupancies in μ-Zr-Nb-Al by resonant powder diffraction
    • Joubert, J.-M.; Cerný, R.; Emerich, H. Mixed site occupancies in μ-Zr-Nb-Al by resonant powder diffraction. Z. Krist. Suppl. 2007, 26, 311-316
    • (2007) Z. Krist. Suppl , vol.26 , pp. 311-316
    • Joubert, J.-M.1    Cerný, R.2    Emerich, H.3
  • 19
    • 77950298044 scopus 로고    scopus 로고
    • Resonant X-ray diffraction study and electronic structure calculations of three Mo-Ru-Si ternary phases
    • Tobola, J.; François, M.; Elkaim, E.; Joubert, J.-M.; Vilasi, M. Resonant X-ray diffraction study and electronic structure calculations of three Mo-Ru-Si ternary phases. Intermetallics 2009, 18, 781-790
    • (2009) Intermetallics , vol.18 , pp. 781-790
    • Tobola, J.1    François, M.2    Elkaim, E.3    Joubert, J.-M.4    Vilasi, M.5
  • 20
    • 84857887700 scopus 로고    scopus 로고
    • Comparison of the site occupancies determined by combined Rietveld refinement and by DFT calculations: The example of the ternary Mo-Ni-Re s phase
    • Yaqoob, K.; Crivello, J.-C.; Joubert, J.-M. Comparison of the site occupancies determined by combined Rietveld refinement and by DFT calculations: The example of the ternary Mo-Ni-Re s phase. Inorg. Chem. 2012, 51, 3071-3078
    • (2012) Inorg. Chem , vol.51 , pp. 3071-3078
    • Yaqoob, K.1    Crivello, J.-C.2    Joubert, J.-M.3
  • 21
    • 4644265377 scopus 로고    scopus 로고
    • Mixed site occupancies in the μ phase
    • Joubert, J.-M.; Dupin, N. Mixed site occupancies in the μ phase. Intermetallics 2004, 12, 1373-1380
    • (2004) Intermetallics , vol.12 , pp. 1373-1380
    • Joubert, J.-M.1    Dupin, N.2
  • 22
    • 39149138163 scopus 로고    scopus 로고
    • Crystal chemistry and Calphad modelling of the s phase
    • Joubert, J.-M. Crystal chemistry and Calphad modelling of the s phase. Prog. Mater. Sci. 2008, 53, 528-583
    • (2008) Prog. Mater. Sci , vol.53 , pp. 528-583
    • Joubert, J.-M.1
  • 23
    • 67649183568 scopus 로고    scopus 로고
    • The crystal chemistry of the?. phase
    • Joubert, J.-M.; Phejar, M. The crystal chemistry of the? phase. Prog. Mater. Sci. 2009, 54, 945-980
    • (2009) Prog. Mater. Sci , vol.54 , pp. 945-980
    • Joubert, J.-M.1    Phejar, M.2
  • 24
    • 0001438304 scopus 로고
    • Ordering phenomena in A15-based alloys
    • Turchi, P.E.A.; Finel, A. Ordering phenomena in A15-based alloys. Phys. Rev. B 1992, 46, 702-725
    • (1992) Phys. Rev. B , vol.46 , pp. 702-725
    • Turchi, P.E.A.1    Finel, A.2
  • 25
    • 36149039282 scopus 로고
    • Generalized perturbation theory in disordered transitional alloys: Applications to the calculation of ordering energies
    • Ducastelle, F.; Gautier, F. Generalized perturbation theory in disordered transitional alloys: Applications to the calculation of ordering energies. J. Phys. F Metal Phys. 1976, 6, 2039-2062
    • (1976) J. Phys. F Metal Phys , vol.6 , pp. 2039-2062
    • Ducastelle, F.1    Gautier, F.2
  • 26
    • 36149021742 scopus 로고
    • A theory of cooperative phenomena
    • Kikuchi, R. A theory of cooperative phenomena. Phys. Rev. 1951, 81, 988-1003
    • (1951) Phys. Rev , vol.81 , pp. 988-1003
    • Kikuchi, R.1
  • 27
    • 48549112275 scopus 로고
    • Generalized cluster description of multicomponent systems
    • Sanchez, J.; Ducastelle, F.; Gratias, D. Generalized cluster description of multicomponent systems. Physica 1984, A128, 334-350
    • (1984) Physica , vol.A128 , pp. 334-350
    • Sanchez, J.1    Ducastelle, F.2    Gratias, D.3
  • 28
    • 0000164836 scopus 로고
    • Site occupation reversal in the Fe-Cr s·phase
    • Sluiter, M.H.F.; Esfarjani, K.; Kawazoe, Y. Site occupation reversal in the Fe-Cr s·phase. Phys. Rev. Lett. 1995, 75, 3142-3146
    • (1995) Phys. Rev. Lett , vol.75 , pp. 3142-3146
    • Sluiter, M.H.F.1    Esfarjani, K.2    Kawazoe, Y.3
  • 30
    • 23244461569 scopus 로고
    • Linear methods in band theory
    • Andersen, O.K. Linear methods in band theory. Phys. Rev. 1975, B12, 3060-3083
    • (1975) Phys. Rev , vol.B12 , pp. 3060-3083
    • Andersen, O.K.1
  • 31
    • 0001591048 scopus 로고
    • Density-functional theory applied to phase transformations in transition-metal alloys
    • Connolly, J.W.D.; Williams, A.R. Density-functional theory applied to phase transformations in transition-metal alloys. Phys. Rev. 1983, B27, 5169-5172
    • (1983) Phys. Rev , vol.B27 , pp. 5169-5172
    • Connolly, J.W.D.1    Williams, A.R.2
  • 32
    • 0036650781 scopus 로고    scopus 로고
    • Using Re-W sigma phase first-principles results in the Bragg-Williams approximation
    • Fries, S.G.; Sundman, B. Using Re-W sigma phase first-principles results in the Bragg-Williams approximation. Phys. Rev. B 2002, 66, 012203:1-012203:4
    • (2002) Phys. Rev. B , vol.66
    • Fries, S.G.1    Sundman, B.2
  • 33
    • 0001225890 scopus 로고
    • The effect of thermal agitation on atomic arrangement in alloys
    • Bragg, W.L.; Williams, E.J. The effect of thermal agitation on atomic arrangement in alloys. Proc. R. Soc. (London) 1934, A145, 699-730
    • (1934) Proc. R. Soc. (London) , vol.A145 , pp. 699-730
    • Bragg, W.L.1    Williams, E.J.2
  • 34
    • 0001433739 scopus 로고    scopus 로고
    • Reply to the paper: "When is a compound energy not a compound energy?. A critique of the 2-sublattice order/disorder model" of Nigel Saunders, Calphad 20 (1996) 491-499
    • Ansara, I.; Dupin, N.; Sundman, B. Reply to the paper: "When is a compound energy not a compound energy? A critique of the 2-sublattice order/disorder model" of Nigel Saunders, Calphad 20 (1996) 491-499. Calphad 1997, 21, 535-542
    • (1997) Calphad , vol.21 , pp. 535-542
    • Ansara, I.1    Dupin, N.2    Sundman, B.3
  • 35
    • 33646518858 scopus 로고    scopus 로고
    • Using Nb-Ni μ phase first principles results in the Bragg-Williams approximation to calculate finite temperature thermodynamic properties
    • Dupin, N.; Fries, S.G.; Joubert, J.-M.; Sundman, B.; Sluiter, M.; Kawazoe, Y.; Pasturel, A. Using Nb-Ni μ phase first principles results in the Bragg-Williams approximation to calculate finite temperature thermodynamic properties. Philos. Mag. 2006, 86, 1631-1641
    • (2006) Philos. Mag , vol.86 , pp. 1631-1641
    • Dupin, N.1    Fries, S.G.2    Joubert, J.-M.3    Sundman, B.4    Sluiter, M.5    Kawazoe, Y.6    Pasturel, A.7
  • 36
    • 74949143894 scopus 로고    scopus 로고
    • First principles calculations of the s and ?. phases in the Mo-Re and W-Re systems
    • Crivello, J.-C.; Joubert, J.-M. First principles calculations of the s and ? phases in the Mo-Re and W-Re systems. J. Phys. Condens. Matter 2010, 22, 035402
    • (2010) J. Phys. Condens. Matter , vol.22
    • Crivello, J.-C.1    Joubert, J.-M.2
  • 39
    • 70350759674 scopus 로고    scopus 로고
    • Ab initio study of formation energy and magnetism of sigma phase in Cr-Fe and Cr-Co systems
    • Pavlu, J.; Vrestal, J.; Sob, M. Ab initio study of formation energy and magnetism of sigma phase in Cr-Fe and Cr-Co systems. Intermetallics 2010, 18, 212-220
    • (2010) Intermetallics , vol.18 , pp. 212-220
    • Pavlu, J.1    Vrestal, J.2    Sob, M.3
  • 41
    • 2442537377 scopus 로고    scopus 로고
    • Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
    • Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 1996, 54, 11169-11186
    • (1996) Phys. Rev. B , vol.54 , pp. 11169-11186
    • Kresse, G.1    Furthmüller, J.2
  • 42
    • 0011236321 scopus 로고    scopus 로고
    • From ultrasoft pseudopotentials to the projector augmented-wave method
    • Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 1999, 59, 1758-1775
    • (1999) Phys. Rev. B , vol.59 , pp. 1758-1775
    • Kresse, G.1    Joubert, D.2
  • 43
    • 78650857352 scopus 로고    scopus 로고
    • Magnetic properties of s-FeCr alloys as calculated with the charge-and spin-self-consistent KKR(CPA) method
    • Cieslak, J.; Tobola, J.; Dubiel, S.M.; Sikora, W. Magnetic properties of s-FeCr alloys as calculated with the charge-and spin-self-consistent KKR(CPA) method. Phys. Rev. 2010, B82, 224407:1-224407:9
    • (2010) Phys. Rev , vol.B82
    • Cieslak, J.1    Tobola, J.2    Dubiel, S.M.3    Sikora, W.4
  • 44
    • 79961060604 scopus 로고    scopus 로고
    • Ab initio-based mean-field theory of the site occupation in the Fe-Cr s-phase
    • Kabliman, E.; Blaha, P.; Schwarz, K.; Ruban, A.V.; Johansson, B. Ab initio-based mean-field theory of the site occupation in the Fe-Cr s-phase. Phys. Rev. 2011, B83, 092201:1-092201:4
    • (2011) Phys. Rev , vol.B83
    • Kabliman, E.1    Blaha, P.2    Schwarz, K.3    Ruban, A.V.4    Johansson, B.5
  • 45
    • 0003167797 scopus 로고
    • Atom distribution in sigma phases I. Fe and Cr atom distribution in a binary sigma phase equilibrated at 1063, 1013 and 923 K
    • Yakel, H.L. Atom distribution in sigma phases. I. Fe and Cr atom distribution in a binary sigma phase equilibrated at 1063, 1013 and 923 K. Acta Crystallogr. 1983, B39, 20-28
    • (1983) Acta Crystallogr , vol.B39 , pp. 20-28
    • Yakel, H.L.1
  • 47
    • 79961071491 scopus 로고    scopus 로고
    • First-principles approach to phase stability for a ternary s phase: Application to Cr-Ni-Re
    • Palumbo, M.; Abe, T.; Fries, S.G.; Pasturel, A. First-principles approach to phase stability for a ternary s phase: Application to Cr-Ni-Re. Phys. Rev. 2011, B83, 144109:1-144109:7
    • (2011) Phys. Rev , vol.B83
    • Palumbo, M.1    Abe, T.2    Fries, S.G.3    Pasturel, A.4
  • 48
    • 0041329260 scopus 로고    scopus 로고
    • First-principles determination of the soft mode in cubic ZrO2
    • Parlinski, K.; Li, Z.Q.; Kawazoe, Y. First-principles determination of the soft mode in cubic ZrO2. Phys. Rev. Lett. 1997, 78, 4063-4066
    • (1997) Phys. Rev. Lett , vol.78 , pp. 4063-4066
    • Parlinski, K.1    Li, Z.Q.2    Kawazoe, Y.3
  • 50
    • 0019699113 scopus 로고
    • A regular solution model for phases with several components and sublattices, suitable for computer applications
    • Sundman, B.; Ågren, J. A regular solution model for phases with several components and sublattices, suitable for computer applications. J. Phys. Chem. Solids 1981, 42, 297-301
    • (1981) J. Phys. Chem. Solids , vol.42 , pp. 297-301
    • Sundman, B.1    Ågren, J.2
  • 51
    • 0036761909 scopus 로고    scopus 로고
    • Remarks on crystallochemical aspects in thermodynamic modelling
    • Ferro, R.; Cacciamani, G. Remarks on crystallochemical aspects in thermodynamic modelling. Calphad 2002, 26, 439-458
    • (2002) Calphad , vol.26 , pp. 439-458
    • Ferro, R.1    Cacciamani, G.2
  • 54
    • 0025460015 scopus 로고
    • A thermodynamic evaluation of the Mo-Ni system
    • Frisk, K. A thermodynamic evaluation of the Mo-Ni system. Calphad 1990, 14, 311-320
    • (1990) Calphad , vol.14 , pp. 311-320
    • Frisk, K.1
  • 55
    • 17644395270 scopus 로고    scopus 로고
    • First-principles calculations and thermodynamic modeling of the Ni-Mo system
    • Zhou, S.H.; Wang, Y.; Jiang, C.; Zhu, J.Z.; Chen, L.-Q.; Liu, Z.-K. First-principles calculations and thermodynamic modeling of the Ni-Mo system. Mater. Sci. Eng. A 2005, 397, 288-296
    • (2005) Mater. Sci. Eng. A , vol.397 , pp. 288-296
    • Zhou, S.H.1    Wang, Y.2    Jiang, C.3    Zhu, J.Z.4    Chen, L.-Q.5    Liu, Z.-K.6
  • 56
    • 0030126221 scopus 로고    scopus 로고
    • A reassessment of the calculated Ni-Nb phase diagram
    • Bolcavage, A.; Kattner, U.R. A reassessment of the calculated Ni-Nb phase diagram. J. Phase Equilibria 1996, 17, 92-100
    • (1996) J. Phase Equilibria , vol.17 , pp. 92-100
    • Bolcavage, A.1    Kattner, U.R.2
  • 57
    • 0033076899 scopus 로고    scopus 로고
    • Thermodynamic assessment of the Co-Mo system
    • Davydov, A.; Kattner, U.R. Thermodynamic assessment of the Co-Mo system. J. Phase Equilibria 1999, 20, 5-16
    • (1999) J. Phase Equilibria , vol.20 , pp. 5-16
    • Davydov, A.1    Kattner, U.R.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.