Original Paper

You have free access to this content

Intrinsic uncertainty on ab initio phase diagram and compound formation energy calculations: BCC Mo–Fe as a test case

Ney Sodré¹,
Joelson Cott Garcia²,
Lucy Vitoria Credidio Assali¹,
Pablo Guillermo Gonzales-Ormeño³,
Peter Blaha⁴,
Helena Maria Petrilli¹,
Cláudio Geraldo Schön^5,*

Article first published online: 17 SEP 2012

DOI: 10.1002/pssb.201248386

Issue

physica status solidi (b)

Volume 250, Issue 1, pages 77–85, January 2013

Additional Information

How to Cite

Sodré, N., Garcia, J. C., Assali, L. V. C., Gonzales-Ormeño, P. G., Blaha, P., Petrilli, H. M. and Schön, C. G. (2013), Intrinsic uncertainty on ab initio phase diagram and compound formation energy calculations: BCC Mo–Fe as a test case. Phys. Status Solidi B, 250: 77–85. doi: 10.1002/pssb.201248386

Author Information

¹
Departamento de Física dos Materiais e Mecânica, Instituto de Fìsica da Universidade de São Paulo, CP 66318, CEP 05315-970 São Paulo-SP, Brazil
²
Laboratório de Microeletronica do Departamento de Engenharia de Sistemas Eletrônicos, Escola Politécnica, Universidade de São Paulo, CP 61548, CEP 05424-970 São Paulo-SP, Brazil
³
Universidad Nacional Tecnológica del Cono Sur de Lima, Sector 3, Grupo 1A 03, Cercado, Villa El Salvador, Lima, Peru
⁴
Institut für Materialchemie, Technische Universität Wien, Getreidemarkt 9/165-TC, 1060 Wien, Austria
⁵
Computational Materials Science Laboratory, Department of Metallurgical and Materials Engineering, Escola Politécnica da Universidade de São Paulo, Av. Prof. Mello Moraes, 2463, CEP 05508-900 São Paulo-SP, Brazil

Email: Cláudio Geraldo Schön (schoen@usp.br)

^*Phone: +55-11-30915726, Fax: +55-11-30915243

Publication History

Issue published online: 8 JAN 2013
Article first published online: 17 SEP 2012
Manuscript Accepted: 21 AUG 2012
Manuscript Revised: 8 AUG 2012
Manuscript Received: 23 APR 2012

Funded by

São Paulo State Research Funding Agency (FAPESP, São Paulo-SP, Brazil)
Brazilian National Research Council (CNPq, Brasília-DF, Brazil)
Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES, Brasília-DF, Brasil)

ARTICLE TOOLS

View Full Article (HTML) Get PDF (428K)

1
K. Capelle, Bras. J. Phys. 36, 1318 (2006).
- CrossRef,
- CAS,
- ADS
2
D. Nguyen-Manh, A. M. Bratkovsky, D. G. Pettifor, A. R. C. Westwood, K. S. Kumar, and R. W. Cahn, Phil. Trans. R. Soc. Lond. A 351 529, (1995).
3
P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2K, An augmented Plane Waves + Local Orbitals Program for Calculating Crystal Properties ( Karlheinz Schwarz, Tech. Universität Wien, Austria, 2001), ISBN 3950103112.
4
P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
5
G. Kresse and J. Furthmüller, Comp. Mater. Sci. 6, 15 (1996).
6
L. A. Errico, M. Rentería, and H. M. Petrilli, Physica B: Condens. Matter 389, 37 (2007).
7
L. A. Terrazos, H. M. Petrilli, M. Marszalek, H. Saitovitch, P. R. J. Silva, P. Blaha, and K. Schwarz, Solid State Commun. 121, 525 (2002).
8
P. Wodniecki, A. Kulinska, B. Wodniecka, S. Cottenier, H. M. Petrilli, M. Uhrmacher, and K. P. Lieb, Europhys. Lett. 77, 43001 (2007).
9
L. A. Errico, M. Rentería, and H. M. Petrilli, Phys. Rev. B 75, 155209 (2007).
10
A. Kulinska, P. Wodniecki, B. Wodniecka, H. M. Petrilli, L. A. Terrazos, M. Uhrmacher, and K. P. Lieb, J. Phys.: Condens. Matter 21, 095405 (2009).
11
H. M. Petrilli and S. Frota-Pessoa, Phys. Rev. B 44, 10493 (1991).
12
P. Blaha, K. Schwarz, and P. H. Dederichs, Phys. Rev. B 37, 2792 (1988).
13
A. van de Walle and G. Ceder, J. Phase Equilibr. 23, 348 (2002).
- CrossRef,
- CAS
14
R. Kikuchi, Phys. Rev. 81, 988 (1951).
15
P. G. Gonzales-Ormeño, H. M. Petrilli, and C. G. Schön, Scripta Mater. 53, 751 (2005).
16
P. G. Gonzales-Ormeño, H. M. Petrilli, and C. G. Schön, Scripta Mater. 54, 1271 (2006).
17
N. Sodré, P. G. Gonzales-Ormeño, H. M. Petrilli, and C. G. Schön, Calphad 33, 576 (2009).
18
D. De Fontaine, Solid State Phys. 43, 33 (1994).
- CrossRef
19
V. Blum and A. Zunger, Phys. Rev. B 69, 020103(R) (2004).
20
J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
21
D. D. Koelling and B. N. Harmon, J. Phys. C 10, 3107 (1977).
22
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
23
A. H. MacDonald, W. E. Pickett, and D. D. Koelling, J. Phys. C 13, 2675 (1980).
24
G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
25
H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
26
M. Methfessel and A. T. Paxton, Phys. Rev. B 40, 3616 (1989).
27
R. Kikuchi, Progr. Theor. Phys. Suppl. 115, 1 (1994).
- CrossRef,
- ADS
28
P. G. Gonzales-Ormeño and C. G. Schön, J. Alloys Compd. 470, 301 (2008).
29
C. G. Schön and G. Inden, J. Chim. Phys. PCB 94, 1143 (1997).
- CAS
30
R. McCormack, D. de Fontaine, C. Wolverton, and G. Ceder, Phys. Rev. B 51, 15808 (1995).
31
L. T. F. Eleno and C. G. Schön, CALPHAD 27, 335 (2003).
32
K. Hack, The SGTE Casebook: Thermodynamics at Work ( The Institute of Materials, London, 1996).
33
R. Kikuchi, J. Chem. Phys. 60, 1071 (1974).
34
K. Huang, Statistical Mechanics ( Wiley-VCH, New York, 1987, ).
35
W. F. Gale and T. C. Totenmeier, Smithels Metals Reference Handbook, 8th ed. ( Elsevier, Amsterdam, 2004).
36
T. B. Massalski (ed.), Binary Alloy Phase Diagrams, Vol. 1, 2nd ed. ( ASM International, Metals Park-OH, 1990),
37
J. A. Rayne and B. S. Chandrasekhar, Phys. Rev. 122, 1714 (1961).
38
J. M. Dickinson and P. E. Armstrong, J. Appl. Phys. 38, 602 (1967).
39
R. Ferro, G. Borzone, G. Cacciamani, and R. Raggio, Thermochim. Acta 347, 103 (2000).
40
J. Andersson, Calphad 12, 9 (1988).
41
J. Houserová, J. Vřešt'ál, and M. Šob, Calphad 29, 133 (2005).
42
P. Bagno, O. Jepssen, and O. Gunnarsson, Phys. Rev. B 40, 1997 (1989).

View Full Article (HTML) Get PDF (428K)

JOURNAL TOOLS

JOURNAL MENU

FIND ISSUES

FIND ARTICLES

GET ACCESS

FOR CONTRIBUTORS

ABOUT THIS JOURNAL

SPECIAL FEATURES

Intrinsic uncertainty on ab initio phase diagram and compound formation energy calculations: BCC Mo–Fe as a test case

physica status solidi (b)

How to Cite

Author Information

Publication History

Funded by

ARTICLE TOOLS

More content like this

JOURNAL TOOLS

JOURNAL MENU

FIND ISSUES

FIND ARTICLES

GET ACCESS

FOR CONTRIBUTORS

ABOUT THIS JOURNAL

SPECIAL FEATURES

Intrinsic uncertainty on ab initio phase diagram and compound formation energy calculations: BCC Mo–Fe as a test case

physica status solidi (b)

How to Cite

Author Information

Publication History

Funded by

SEARCH

SEARCH BY CITATION

ARTICLE TOOLS

More content like this