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Kissavos, A.E., Shallcross, S., Meded, V., Kaufman, L., Abrikosov, I.A. (2005) A critical test of ab initio and CALPHAD methods: The structural energy difference between bcc and hcp molybdenum. Calphad, 29 (1) 17-23 doi:10.1016/j.calphad.2005.04.002

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Reference TypeJournal (article/letter/editorial)
TitleA critical test of ab initio and CALPHAD methods: The structural energy difference between bcc and hcp molybdenum
JournalCalphad
AuthorsKissavos, A.E.Author
Shallcross, S.Author
Meded, V.Author
Kaufman, L.Author
Abrikosov, I.A.Author
Year2005 (March)Volume29
Issue1
PublisherElsevier BV
DOIdoi:10.1016/j.calphad.2005.04.002Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID14973792Long-form Identifiermindat:1:5:14973792:2
GUID0
Full ReferenceKissavos, A.E., Shallcross, S., Meded, V., Kaufman, L., Abrikosov, I.A. (2005) A critical test of ab initio and CALPHAD methods: The structural energy difference between bcc and hcp molybdenum. Calphad, 29 (1) 17-23 doi:10.1016/j.calphad.2005.04.002
Plain TextKissavos, A.E., Shallcross, S., Meded, V., Kaufman, L., Abrikosov, I.A. (2005) A critical test of ab initio and CALPHAD methods: The structural energy difference between bcc and hcp molybdenum. Calphad, 29 (1) 17-23 doi:10.1016/j.calphad.2005.04.002
In(2005, March) Calphad Vol. 29 (1) Elsevier BV

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Grånäs, O., Korzhavyi, P.A., Kissavos, A.E., Abrikosov, I.A. (2008) Theoretical study of the Mo–Ru sigma phase. Calphad, 32 (1) 171-176 doi:10.1016/j.calphad.2007.06.001
Dinsdale, Alan, Khvan, Alexandra, Smirnova, Ekaterina A., Ponomareva, Alena V., Abrikosov, Igor A. (2021) Modelling the thermodynamic data for hcp Zn and Cu–Zn alloys– an ab initio and calphad approach. Calphad, 72. 102253 doi:10.1016/j.calphad.2021.102253
Lu, Xiao-Gang, Selleby, Malin, Sundman, Bo (2005) Assessments of molar volume and thermal expansion for selected bcc, fcc and hcp metallic elements. Calphad, 29 (1) 68-89 doi:10.1016/j.calphad.2005.05.001
(2005) Calphad XXXV. Calphad, 29 (1) doi:10.1016/j.calphad.2005.05.002
Turchi, Patrice E.A., Abrikosov, Igor A., Burton, Benjamin, Fries, Suzana G., Grimvall, Göran, Kaufman, Larry, Korzhavyi, Pavel, Rao Manga, V., Ohno, Munekazu, Pisch, Alexander, Scott, Andrew, Zhang, Wenqing (2007) Interface between quantum-mechanical-based approaches, experiments, and CALPHAD methodology. Calphad, 31 (1) 4-27 doi:10.1016/j.calphad.2006.02.009
Curtarolo, Stefano, Morgan, Dane, Ceder, Gerbrand (2005) Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys. Calphad, 29 (3) 163-211 doi:10.1016/j.calphad.2005.01.002
Kissavos, A. E., Shallcross, S., Kaufman, L., Grånäs, O., Ruban, A. V., Abrikosov, I. A. (2007) Thermodynamics of ordered and disordered phases in the binary Mo-Ru system. Physical Review B, 75 (18) doi:10.1103/physrevb.75.184203
Rajkumar, V.B., Hari Kumar, K.C. (2015) Gibbs energy modeling of Fe–Ta system by Calphad method assisted by experiments and ab initio calculations. Calphad, 48. 157-165 doi:10.1016/j.calphad.2014.12.006
Shallcross, S., Kissavos, A. E., Meded, V., Ruban, A. V. (2005) Anab initioeffective Hamiltonian for magnetism including longitudinal spin fluctuations. Physical Review B, 72 (10) doi:10.1103/physrevb.72.104437
Kissavos, A.E., Simak, S.I., Olsson, P., Vitos, L., Abrikosov, I.A. (2006) Total energy calculations for systems with magnetic and chemical disorder. Computational Materials Science, 35 (1). 1-5 doi:10.1016/j.commatsci.2005.04.001
Passerone, A., Muolo, M.L., Valenza, F., Kaufman, L. (2010) Wettability of by molten Ni(B) alloys interpreted by CALPHAD methods, Part 2: Wetting and interfacial reactivity. Calphad, 34 (1) 6-14 doi:10.1016/j.calphad.2009.10.006
 
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