DOI: 10.1016/j.actamat.2008.03.006. First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al–TM (TM=Ti, Zr and Hf) systems: A comparison of cluster expansion and supercell methods

First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al–TM (TM=Ti, Zr and Hf) systems: A comparison of cluster expansion and supercell methods

10.1016/j.actamat.2008.03.006

Crossref journal-article

Elsevier BV

Acta Materialia (78)

Bibliography

Ghosh, G., van de Walle, A., & Asta, M. (2008). First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the AlâTM (TM=Ti, Zr and Hf) systems: A comparison of cluster expansion and supercell methods. Acta Materialia, 56(13), 3202â3221.

Authors 3

G. Ghosh (first)
A. van de Walle (additional)
M. Asta (additional)

References 104 Referenced 146

10.1557/mrs2006.174 / MRS Bull by Hafner (2006)
10.1016/0378-4371(84)90096-7 / Physica A by Sanchez (1984)
10.1016/S0081-1947(08)60639-6 / Solid State Phys by de Fontaine (1994)
{'key': '10.1016/j.actamat.2008.03.006_bib4', 'series-title': 'Statics and dynamics of alloy phase transformations', 'author': 'Zunger', 'year': '1994'} / Statics and dynamics of alloy phase transformations by Zunger (1994)
10.1038/nmat1374 / Nat Mater by Hart (2005)
{'key': '10.1016/j.actamat.2008.03.006_bib6', 'series-title': 'Applied computational materials modeling: theory, simulation and experiment', 'first-page': '1', 'article-title': 'Ab initio modeling of alloy phase stability', 'author': 'van de Walle', 'year': '2007'} / Applied computational materials modeling: theory, simulation and experiment / Ab initio modeling of alloy phase stability by van de Walle (2007)
10.1103/PhysRevLett.65.353 / Phys Rev Lett by Zunger (1990)
10.1103/PhysRevB.51.10462 / Phys Rev B by Mäder (1995)
10.1103/PhysRevB.56.9319 / Phys Rev B by Abrikosov (1997)
10.1103/PhysRevB.69.214202 / Phys Rev B by Jiang (2004)
10.1103/PhysRevB.76.144204 / Phys Rev B by Shin (2007)
{'key': '10.1016/j.actamat.2008.03.006_bib12', 'series-title': 'Statics and dynamics of alloy phase transformations', 'author': 'Stocks', 'year': '1994'} / Statics and dynamics of alloy phase transformations by Stocks (1994)
10.1103/PhysRevLett.87.156401 / Phys Rev Lett by Vitos (2001)
10.1103/PhysRevB.73.165122 / Phys Rev B by Rowlands (2006)
10.1103/PhysRevB.65.064201 / Phys Rev B by Chepulskii (2002)
{'key': '10.1016/j.actamat.2008.03.006_bib16', 'series-title': 'Order and phase stability in alloys', 'author': 'Ducastelle', 'year': '1991'} / Order and phase stability in alloys by Ducastelle (1991)
10.1103/PhysRevB.70.125115 / Phys Rev B by Ruban (2004)
{'key': '10.1016/j.actamat.2008.03.006_bib18', 'series-title': 'Theory and structural transformations in solids', 'author': 'Khachaturyan', 'year': '1983'} / Theory and structural transformations in solids by Khachaturyan (1983)
10.1016/S0081-1947(08)60360-4 / Solid State Phys by de Fontaine (1979)
10.1103/PhysRevB.65.180203 / Phys Rev B by Bugaev (2002)
10.1103/PhysRevLett.75.3162 / Phys Rev Lett by Wolverton (1995)
10.1103/PhysRevB.72.140201 / Phys Rev B by Shchyglo (2005)
10.1103/PhysRevB.73.012202 / Phys Rev B by Geng (2006)
10.1103/PhysRevB.67.214302 / Phys Rev B by Ruban (2003)
10.1103/PhysRevB.75.184203 / Phys Rev B by Kissavos (2007)
10.1103/PhysRevB.75.045123 / Phys Rev B by Alling (2007)
10.1103/PhysRevB.46.5055 / Phys Rev B by Asta (1992)
10.1557/JMR.1993.2554 / J Mater Res by Asta (1993)
10.1007/s11661-002-1002-8 / Met Mater Trans A by van de Walle (2002)
10.1016/S0927-0256(97)00016-5 / Comput Mater Sci by Johnson (1997)
10.1016/S0927-0256(97)00179-1 / Comput Mater Sci by Abrikosov (1998)
10.1103/PhysRevB.57.14164 / Phys Rev B by Abrikosov (1998)
10.1016/j.calphad.2006.02.009 / Calphad by Turchi (2007)
{'key': '10.1016/j.actamat.2008.03.006_bib34', 'series-title': 'Computer calculation of phase diagrams', 'author': 'Kaufman', 'year': '1970'} / Computer calculation of phase diagrams by Kaufman (1970)
{'key': '10.1016/j.actamat.2008.03.006_bib35', 'series-title': 'Computational thermodynamics', 'author': 'Lukas', 'year': '2007'} / Computational thermodynamics by Lukas (2007)
10.1016/S0364-5916(02)00037-8 / Calphad by Andersson (2002)
10.1361/105497100770340057 / J Phase Equilib by Borgenstam (2000)
10.1016/j.actamat.2007.01.036 / Acta Mater by Ghosh (2007)
10.1016/j.actamat.2005.03.028 / Acta Mater by Ghosh (2005)
10.1103/PhysRevB.75.104117 / Phys Rev B by Liu (2007)
10.1361/154770306X109809 / J Phase Equilib Diff by Schuster (2006)
10.1016/0001-6160(55)90038-9 / Acta Metall by Kubaschewski (1955)
10.1007/BF02814905 / Metall Trans by Hoch (1971)
{'key': '10.1016/j.actamat.2008.03.006_bib44', 'first-page': '1174', 'volume': '45', 'author': 'Samokhval', 'year': '1971', 'journal-title': 'Russ J Phys Chem'} / Russ J Phys Chem by Samokhval (1971)
{'key': '10.1016/j.actamat.2008.03.006_bib45', 'series-title': 'Selected values of the thermodynamic properties of binary alloys', 'author': 'Hultgren', 'year': '1973'} / Selected values of the thermodynamic properties of binary alloys by Hultgren (1973)
10.1063/1.555788 / J Phys Chem Ref Data by Desai (1987)
10.1002/bbpc.19961000404 / Ber Bunsenges Phys Chem by Eckert (1996)
10.1007/BF02667556 / J Phase Equilib by Murray (1992)
10.1361/105497198770342111 / J Phase Equilib by Murray (1998)
10.1103/PhysRevB.12.3060 / Phys Rev B by Andersen (1975)
10.1103/PhysRevB.38.1537 / Phys Rev B by Methfessel (1988)
10.1088/0022-3719/5/13/012 / J Phys C by U von (1972)
10.1103/PhysRevB.27.5169 / Phys Rev B by Connolly (1983)
10.1103/PhysRev.81.988 / Phys Rev by Kikuchi (1951)
10.1088/0953-8984/7/16/009 / J Phys: Condens Mater by Rubin (1995)
{'key': '10.1016/j.actamat.2008.03.006_bib56', 'series-title': 'The LMTO method', 'author': 'Skriver', 'year': '1991'} / The LMTO method by Skriver (1991)
10.1103/PhysRev.136.B864 / Phys Rev B by Hohenberg (1964)
10.1103/PhysRev.140.A1133 / Phys Rev A by Sham (1965)
10.1103/PhysRevB.65.094105 / Phys Rev B by Clouet (2002)
10.1016/0364-5916(78)90020-2 / Calphad by Kaufman (1978)
10.1016/S0036-9748(88)80247-3 / Scripta Metall by Gros (1988)
10.1007/BF02652532 / Metall Trans by Murray (1988)
10.1007/BF02646001 / Metall Trans by Kattner (1992)
10.1016/S0966-9795(97)00030-7 / Intermetallics by Zhang (1997)
{'key': '10.1016/j.actamat.2008.03.006_bib65', 'series-title': 'COST507: Thermochemical database for light metal alloys', 'author': 'Saunders', 'year': '1998'} / COST507: Thermochemical database for light metal alloys by Saunders (1998)
10.1016/S1359-6454(00)00118-X / Acta Mater by Ohnuma (2000)
{'key': '10.1016/j.actamat.2008.03.006_bib67', 'series-title': 'Phase diagram of binary titanium alloys', 'first-page': '12', 'author': 'Murray', 'year': '1987'} / Phase diagram of binary titanium alloys by Murray (1987)
10.1007/s11669-001-0072-4 / J Phase Equilib by Wang (2001)
10.1179/cmq.1975.14.3.221 / Can Metall Quart by Kaufman (1975)
10.1361/105497102770331361 / J Phase Equilib by Wang (2002)
10.1103/PhysRevB.49.14251 / Phys Rev B by Kresse (1994)
10.1103/PhysRevB.54.11169 / Phys Rev B by Kresse (1996)
10.1016/0927-0256(96)00008-0 / Comput Mater Sci by Kresse (1996)
10.1103/PhysRevB.41.7892 / Phys Rev B by Vanderbilt (1990)
10.1088/0953-8984/6/40/015 / J Phys: Condens Mater by Kresse (1994)
{'key': '10.1016/j.actamat.2008.03.006_bib76', 'series-title': 'Electronic structure of solids’91', 'first-page': '11', 'author': 'Perdew', 'year': '1991'} / Electronic structure of solids’91 by Perdew (1991)
10.1103/PhysRevB.13.5188 / Phys Rev B by Monkhorst (1976)
10.1103/PhysRevB.40.3616 / Phys Rev B by Methfessel (1989)
{'key': '10.1016/j.actamat.2008.03.006_bib79', 'series-title': 'Monte-Carlo simulation in statistical physics', 'author': 'Binder', 'year': '1988'} / Monte-Carlo simulation in statistical physics by Binder (1988)
{'key': '10.1016/j.actamat.2008.03.006_bib80', 'series-title': 'Monte-Carlo methods in statistical physics', 'author': 'Newman', 'year': '1999'} / Monte-Carlo methods in statistical physics by Newman (1999)
10.1016/S0364-5916(02)80006-2 / Calphad by van de Walle (2003)
10.1361/105497102770331596 / J Phase Equilib by van de Walle (2002)
10.1103/PhysRevLett.72.3076 / Phys Rev Lett by Craievich (1994)
10.1103/PhysRevB.55.787 / Phys Rev B by Craievich (1997)
10.1002/bbpc.19981020904 / Ber Bunsen Phys Chem by Grimvall (1998)
10.1088/0965-0393/10/5/304 / Modell Simul Mater Sci Eng by van de Walle (2002)
10.1103/PhysRevB.45.13244 / Phys Rev B by Perdew (1991)
10.1016/S0081-1947(01)80018-7 / Solid State Phys by Watson (2001)
10.1103/PhysRevLett.86.448 / Phys Rev Lett by Ozolins (2001)
10.1103/RevModPhys.74.11 / Rev Mod Phys by van de Walle (2002)
10.1063/1.2176914 / J Appl Phys by Liot (2006)
10.1103/PhysRevB.43.10933 / Phys Rev B by Petry (1991)
10.1103/PhysRevB.43.10948 / Phys Rev B by Heiming (1991)
10.1103/PhysRevB.43.10963 / Phys Rev B by Trampenau (1991)
10.1016/0001-6160(56)90055-4 / Acta Metall by Münster (1956)
{'key': '10.1016/j.actamat.2008.03.006_bib96', 'first-page': '241', 'volume': '54', 'author': 'Yao', 'year': '1961', 'journal-title': 'Trans ASM'} / Trans ASM by Yao (1961)
{'key': '10.1016/j.actamat.2008.03.006_bib97', 'first-page': '197', 'volume': '91', 'author': 'Clark', 'year': '1962', 'journal-title': 'J Inst Met'} / J Inst Met by Clark (1962)
{'key': '10.1016/j.actamat.2008.03.006_bib98', 'first-page': '1174', 'volume': '236', 'author': 'Crossley', 'year': '1966', 'journal-title': 'Trans AIME'} / Trans AIME by Crossley (1966)
10.1007/BF02644528 / Metall Trans by Namboodhiri (1973)
10.1016/0025-5416(81)90115-4 / Mater Sci Eng by Swartzendruber (1981)
{'key': '10.1016/j.actamat.2008.03.006_bib101', 'first-page': '398', 'volume': '62', 'author': 'Blackburn', 'year': '1969', 'journal-title': 'Trans ASM'} / Trans ASM by Blackburn (1969)
10.1016/0025-5416(74)90181-5 / Mater Sci Eng by Truax (1974)
10.1016/S0921-5093(01)01045-0 / Mater Sci Eng A by Neeraj (2001)
10.1080/01418610208243202 / Philos Mag A by Neeraj (2002)

Dates

Type	When
Created	17 years, 4 months ago (April 8, 2008, 11:31 a.m.)
Deposited	6 years, 7 months ago (Dec. 30, 2018, 8:50 a.m.)
Indexed	2 weeks, 1 day ago (Aug. 6, 2025, 8:26 a.m.)
Issued	17 years ago (Aug. 1, 2008)
Published	17 years ago (Aug. 1, 2008)
Published Print	17 years ago (Aug. 1, 2008)

Funders 0

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BibTeX

@article{Ghosh_2008, title={First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al–TM (TM=Ti, Zr and Hf) systems: A comparison of cluster expansion and supercell methods}, volume={56}, ISSN={1359-6454}, url={http://dx.doi.org/10.1016/j.actamat.2008.03.006}, DOI={10.1016/j.actamat.2008.03.006}, number={13}, journal={Acta Materialia}, publisher={Elsevier BV}, author={Ghosh, G. and van de Walle, A. and Asta, M.}, year={2008}, month=aug, pages={3202–3221} }

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      "author": "Abrikosov",
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      "journal-title": "Phys Rev B"
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    {
      "key": "10.1016/j.actamat.2008.03.006_bib10",
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      "DOI": "10.1103/PhysRevB.69.214202",
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      "author": "Jiang",
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      "journal-title": "Phys Rev B"
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    {
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      "journal-title": "Phys Rev B"
    },
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      "first-page": "5055",
      "DOI": "10.1103/PhysRevB.46.5055",
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      "author": "Asta",
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    },
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      "DOI": "10.1007/s11661-002-1002-8",
      "volume": "33",
      "author": "van de Walle",
      "year": "2002",
      "journal-title": "Met Mater Trans A"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib30",
      "doi-asserted-by": "crossref",
      "first-page": "54",
      "DOI": "10.1016/S0927-0256(97)00016-5",
      "volume": "8",
      "author": "Johnson",
      "year": "1997",
      "journal-title": "Comput Mater Sci"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib31",
      "doi-asserted-by": "crossref",
      "first-page": "302",
      "DOI": "10.1016/S0927-0256(97)00179-1",
      "volume": "10",
      "author": "Abrikosov",
      "year": "1998",
      "journal-title": "Comput Mater Sci"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib32",
      "doi-asserted-by": "crossref",
      "first-page": "14164",
      "DOI": "10.1103/PhysRevB.57.14164",
      "volume": "57",
      "author": "Abrikosov",
      "year": "1998",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib33",
      "doi-asserted-by": "crossref",
      "first-page": "4",
      "DOI": "10.1016/j.calphad.2006.02.009",
      "volume": "31",
      "author": "Turchi",
      "year": "2007",
      "journal-title": "Calphad"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib34",
      "series-title": "Computer calculation of phase diagrams",
      "author": "Kaufman",
      "year": "1970"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib35",
      "series-title": "Computational thermodynamics",
      "author": "Lukas",
      "year": "2007"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib36",
      "doi-asserted-by": "crossref",
      "first-page": "273",
      "DOI": "10.1016/S0364-5916(02)00037-8",
      "volume": "26",
      "author": "Andersson",
      "year": "2002",
      "journal-title": "Calphad"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib37",
      "doi-asserted-by": "crossref",
      "first-page": "269",
      "DOI": "10.1361/105497100770340057",
      "volume": "21",
      "author": "Borgenstam",
      "year": "2000",
      "journal-title": "J Phase Equilib"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib38",
      "doi-asserted-by": "crossref",
      "first-page": "3281",
      "DOI": "10.1016/j.actamat.2007.01.036",
      "volume": "55",
      "author": "Ghosh",
      "year": "2007",
      "journal-title": "Acta Mater"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib39",
      "doi-asserted-by": "crossref",
      "first-page": "3225",
      "DOI": "10.1016/j.actamat.2005.03.028",
      "volume": "53",
      "author": "Ghosh",
      "year": "2005",
      "journal-title": "Acta Mater"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib40",
      "doi-asserted-by": "crossref",
      "first-page": "104117",
      "DOI": "10.1103/PhysRevB.75.104117",
      "volume": "75",
      "author": "Liu",
      "year": "2007",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib41",
      "doi-asserted-by": "crossref",
      "first-page": "255",
      "DOI": "10.1361/154770306X109809",
      "volume": "27",
      "author": "Schuster",
      "year": "2006",
      "journal-title": "J Phase Equilib Diff"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib42",
      "doi-asserted-by": "crossref",
      "first-page": "339",
      "DOI": "10.1016/0001-6160(55)90038-9",
      "volume": "3",
      "author": "Kubaschewski",
      "year": "1955",
      "journal-title": "Acta Metall"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib43",
      "doi-asserted-by": "crossref",
      "first-page": "2627",
      "DOI": "10.1007/BF02814905",
      "volume": "2",
      "author": "Hoch",
      "year": "1971",
      "journal-title": "Metall Trans"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib44",
      "first-page": "1174",
      "volume": "45",
      "author": "Samokhval",
      "year": "1971",
      "journal-title": "Russ J Phys Chem"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib45",
      "series-title": "Selected values of the thermodynamic properties of binary alloys",
      "author": "Hultgren",
      "year": "1973"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib46",
      "doi-asserted-by": "crossref",
      "first-page": "109",
      "DOI": "10.1063/1.555788",
      "volume": "16",
      "author": "Desai",
      "year": "1987",
      "journal-title": "J Phys Chem Ref Data"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib47",
      "doi-asserted-by": "crossref",
      "first-page": "418",
      "DOI": "10.1002/bbpc.19961000404",
      "volume": "100",
      "author": "Eckert",
      "year": "1996",
      "journal-title": "Ber Bunsenges Phys Chem"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib48",
      "doi-asserted-by": "crossref",
      "first-page": "277",
      "DOI": "10.1007/BF02667556",
      "volume": "13",
      "author": "Murray",
      "year": "1992",
      "journal-title": "J Phase Equilib"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib49",
      "doi-asserted-by": "crossref",
      "first-page": "376",
      "DOI": "10.1361/105497198770342111",
      "volume": "19",
      "author": "Murray",
      "year": "1998",
      "journal-title": "J Phase Equilib"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib50",
      "doi-asserted-by": "crossref",
      "first-page": "3060",
      "DOI": "10.1103/PhysRevB.12.3060",
      "volume": "12",
      "author": "Andersen",
      "year": "1975",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib51",
      "doi-asserted-by": "crossref",
      "first-page": "1537",
      "DOI": "10.1103/PhysRevB.38.1537",
      "volume": "38",
      "author": "Methfessel",
      "year": "1988",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib52",
      "doi-asserted-by": "crossref",
      "first-page": "1629",
      "DOI": "10.1088/0022-3719/5/13/012",
      "volume": "5",
      "author": "U von",
      "year": "1972",
      "journal-title": "J Phys C"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib53",
      "doi-asserted-by": "crossref",
      "first-page": "5169",
      "DOI": "10.1103/PhysRevB.27.5169",
      "volume": "27",
      "author": "Connolly",
      "year": "1983",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib54",
      "doi-asserted-by": "crossref",
      "first-page": "988",
      "DOI": "10.1103/PhysRev.81.988",
      "volume": "81",
      "author": "Kikuchi",
      "year": "1951",
      "journal-title": "Phys Rev"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib55",
      "doi-asserted-by": "crossref",
      "first-page": "3139",
      "DOI": "10.1088/0953-8984/7/16/009",
      "volume": "7",
      "author": "Rubin",
      "year": "1995",
      "journal-title": "J Phys: Condens Mater"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib56",
      "series-title": "The LMTO method",
      "author": "Skriver",
      "year": "1991"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib57",
      "doi-asserted-by": "crossref",
      "first-page": "864",
      "DOI": "10.1103/PhysRev.136.B864",
      "volume": "136",
      "author": "Hohenberg",
      "year": "1964",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib58",
      "doi-asserted-by": "crossref",
      "first-page": "1133",
      "DOI": "10.1103/PhysRev.140.A1133",
      "volume": "140",
      "author": "Sham",
      "year": "1965",
      "journal-title": "Phys Rev A"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib59",
      "doi-asserted-by": "crossref",
      "first-page": "094105",
      "DOI": "10.1103/PhysRevB.65.094105",
      "volume": "65",
      "author": "Clouet",
      "year": "2002",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib60",
      "doi-asserted-by": "crossref",
      "first-page": "325",
      "DOI": "10.1016/0364-5916(78)90020-2",
      "volume": "2",
      "author": "Kaufman",
      "year": "1978",
      "journal-title": "Calphad"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib61",
      "doi-asserted-by": "crossref",
      "first-page": "1587",
      "DOI": "10.1016/S0036-9748(88)80247-3",
      "volume": "22",
      "author": "Gros",
      "year": "1988",
      "journal-title": "Scripta Metall"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib62",
      "doi-asserted-by": "crossref",
      "first-page": "243",
      "DOI": "10.1007/BF02652532",
      "volume": "19A",
      "author": "Murray",
      "year": "1988",
      "journal-title": "Metall Trans"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib63",
      "doi-asserted-by": "crossref",
      "first-page": "2081",
      "DOI": "10.1007/BF02646001",
      "volume": "23A",
      "author": "Kattner",
      "year": "1992",
      "journal-title": "Metall Trans"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib64",
      "doi-asserted-by": "crossref",
      "first-page": "471",
      "DOI": "10.1016/S0966-9795(97)00030-7",
      "volume": "5",
      "author": "Zhang",
      "year": "1997",
      "journal-title": "Intermetallics"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib65",
      "series-title": "COST507: Thermochemical database for light metal alloys",
      "author": "Saunders",
      "year": "1998"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib66",
      "doi-asserted-by": "crossref",
      "first-page": "3113",
      "DOI": "10.1016/S1359-6454(00)00118-X",
      "volume": "48",
      "author": "Ohnuma",
      "year": "2000",
      "journal-title": "Acta Mater"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib67",
      "series-title": "Phase diagram of binary titanium alloys",
      "first-page": "12",
      "author": "Murray",
      "year": "1987"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib68",
      "doi-asserted-by": "crossref",
      "first-page": "544",
      "DOI": "10.1007/s11669-001-0072-4",
      "volume": "22",
      "author": "Wang",
      "year": "2001",
      "journal-title": "J Phase Equilib"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib69",
      "doi-asserted-by": "crossref",
      "first-page": "221",
      "DOI": "10.1179/cmq.1975.14.3.221",
      "volume": "14",
      "author": "Kaufman",
      "year": "1975",
      "journal-title": "Can Metall Quart"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib70",
      "doi-asserted-by": "crossref",
      "first-page": "416",
      "DOI": "10.1361/105497102770331361",
      "volume": "23",
      "author": "Wang",
      "year": "2002",
      "journal-title": "J Phase Equilib"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib71",
      "doi-asserted-by": "crossref",
      "first-page": "14251",
      "DOI": "10.1103/PhysRevB.49.14251",
      "volume": "49",
      "author": "Kresse",
      "year": "1994",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib72",
      "doi-asserted-by": "crossref",
      "first-page": "11169",
      "DOI": "10.1103/PhysRevB.54.11169",
      "volume": "54",
      "author": "Kresse",
      "year": "1996",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib73",
      "doi-asserted-by": "crossref",
      "first-page": "15",
      "DOI": "10.1016/0927-0256(96)00008-0",
      "volume": "6",
      "author": "Kresse",
      "year": "1996",
      "journal-title": "Comput Mater Sci"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib74",
      "doi-asserted-by": "crossref",
      "first-page": "7892",
      "DOI": "10.1103/PhysRevB.41.7892",
      "volume": "41",
      "author": "Vanderbilt",
      "year": "1990",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib75",
      "doi-asserted-by": "crossref",
      "first-page": "8245",
      "DOI": "10.1088/0953-8984/6/40/015",
      "volume": "6",
      "author": "Kresse",
      "year": "1994",
      "journal-title": "J Phys: Condens Mater"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib76",
      "series-title": "Electronic structure of solids\u201991",
      "first-page": "11",
      "author": "Perdew",
      "year": "1991"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib77",
      "doi-asserted-by": "crossref",
      "first-page": "5188",
      "DOI": "10.1103/PhysRevB.13.5188",
      "volume": "13",
      "author": "Monkhorst",
      "year": "1976",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib78",
      "doi-asserted-by": "crossref",
      "first-page": "3616",
      "DOI": "10.1103/PhysRevB.40.3616",
      "volume": "40",
      "author": "Methfessel",
      "year": "1989",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib79",
      "series-title": "Monte-Carlo simulation in statistical physics",
      "author": "Binder",
      "year": "1988"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib80",
      "series-title": "Monte-Carlo methods in statistical physics",
      "author": "Newman",
      "year": "1999"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib81",
      "doi-asserted-by": "crossref",
      "first-page": "539",
      "DOI": "10.1016/S0364-5916(02)80006-2",
      "volume": "26",
      "author": "van de Walle",
      "year": "2003",
      "journal-title": "Calphad"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib82",
      "doi-asserted-by": "crossref",
      "first-page": "348",
      "DOI": "10.1361/105497102770331596",
      "volume": "23",
      "author": "van de Walle",
      "year": "2002",
      "journal-title": "J Phase Equilib"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib83",
      "doi-asserted-by": "crossref",
      "first-page": "307",
      "DOI": "10.1103/PhysRevLett.72.3076",
      "volume": "72",
      "author": "Craievich",
      "year": "1994",
      "journal-title": "Phys Rev Lett"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib84",
      "doi-asserted-by": "crossref",
      "first-page": "787",
      "DOI": "10.1103/PhysRevB.55.787",
      "volume": "55",
      "author": "Craievich",
      "year": "1997",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib85",
      "doi-asserted-by": "crossref",
      "first-page": "1083",
      "DOI": "10.1002/bbpc.19981020904",
      "volume": "102",
      "author": "Grimvall",
      "year": "1998",
      "journal-title": "Ber Bunsen Phys Chem"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib86",
      "doi-asserted-by": "crossref",
      "first-page": "521",
      "DOI": "10.1088/0965-0393/10/5/304",
      "volume": "10",
      "author": "van de Walle",
      "year": "2002",
      "journal-title": "Modell Simul Mater Sci Eng"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib87",
      "doi-asserted-by": "crossref",
      "first-page": "13244",
      "DOI": "10.1103/PhysRevB.45.13244",
      "volume": "45",
      "author": "Perdew",
      "year": "1991",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib88",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1016/S0081-1947(01)80018-7",
      "volume": "56",
      "author": "Watson",
      "year": "2001",
      "journal-title": "Solid State Phys"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib89",
      "doi-asserted-by": "crossref",
      "first-page": "448",
      "DOI": "10.1103/PhysRevLett.86.448",
      "volume": "86",
      "author": "Ozolins",
      "year": "2001",
      "journal-title": "Phys Rev Lett"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib90",
      "doi-asserted-by": "crossref",
      "first-page": "11",
      "DOI": "10.1103/RevModPhys.74.11",
      "volume": "74",
      "author": "van de Walle",
      "year": "2002",
      "journal-title": "Rev Mod Phys"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib91",
      "doi-asserted-by": "crossref",
      "first-page": "08P906",
      "DOI": "10.1063/1.2176914",
      "volume": "99",
      "author": "Liot",
      "year": "2006",
      "journal-title": "J Appl Phys"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib92",
      "doi-asserted-by": "crossref",
      "first-page": "10933",
      "DOI": "10.1103/PhysRevB.43.10933",
      "volume": "43",
      "author": "Petry",
      "year": "1991",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib93",
      "doi-asserted-by": "crossref",
      "first-page": "10948",
      "DOI": "10.1103/PhysRevB.43.10948",
      "volume": "43",
      "author": "Heiming",
      "year": "1991",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib94",
      "doi-asserted-by": "crossref",
      "first-page": "10963",
      "DOI": "10.1103/PhysRevB.43.10963",
      "volume": "43",
      "author": "Trampenau",
      "year": "1991",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib95",
      "doi-asserted-by": "crossref",
      "first-page": "558",
      "DOI": "10.1016/0001-6160(56)90055-4",
      "volume": "4",
      "author": "M\u00fcnster",
      "year": "1956",
      "journal-title": "Acta Metall"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib96",
      "first-page": "241",
      "volume": "54",
      "author": "Yao",
      "year": "1961",
      "journal-title": "Trans ASM"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib97",
      "first-page": "197",
      "volume": "91",
      "author": "Clark",
      "year": "1962",
      "journal-title": "J Inst Met"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib98",
      "first-page": "1174",
      "volume": "236",
      "author": "Crossley",
      "year": "1966",
      "journal-title": "Trans AIME"
    },
    {
      "key": "10.1016/j.actamat.2008.03.006_bib99",
      "doi-asserted-by": "crossref",
      "first-page": "1323",
      "DOI": "10.1007/BF02644528",
      "volume": "4",
      "author": "Namboodhiri",
      "year": "1973",
      "journal-title": "Metall Trans"
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