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Thermodynamic Database for Zirconium Alloys
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2006 (English)Doctoral thesis, comprehensive summary (Other scientific)
Abstract [en]

For many decades zirconium alloys have been commonly used in the nuclear power industry as fuel cladding material. Besides their good corrosion resistance and acceptable mechanical properties the main reason for using these alloys is the low neutron absorption.

Zirconium alloys are exposed to a very severe environment during the nuclear fission process and there is a demand for better design of this material. To meet this requirement a thermodynamic database is useful to support material designers. In this thesis some aspects of the development of a thermodynamic database for zirconium alloys are presented. A thermodynamic database represents an important facility in applying thermodynamic equilibrium calculations for a given material providing: 1) relevant information about the thermodynamic properties of the alloys e.g. amount and composition of phases, oxygen activity, heat capacity etc, and 2) significant information for the manufacturing process e.g. heat treatment temperature.

The basic information in the database is first the unary data, i.e. pure elements; those are taken from the compilation of the Scientific Group Thermodata Europe (SGTE) and then the binary and ternary systems. All phases present in those binary and ternary systems are described by means of the Gibbs energy as a function of composition and temperature. Many of those binary systems have been taken from published or unpublished works and others have been assessed in the present work. The elements included in the databse are: C, Fe, Cr, Nb, Ni, Mo, O, Si, Sn, and Zr + H, and the assessment performed under this thesis are: Cr-Sn, Mo-Zr, Sn-Zr, Fe-Nb-Zr and Nb-O-Zr. All the calculations have been made using Thermo-Calc software and the representation of the Gibbs energy obtained by applying Calphad technique with some use of ab initio calculations.

Place, publisher, year, edition, pages
Stockholm: KTH , 2006. , xii, 50 p.
Keyword [en]
Zirconium alloys, thermodynamic equilibrium, thermodynamic properties, binary system, ternary system, Gibbs energy, Thermo-Calc, Calphad, binary system, ternary system
National Category
Other Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-3918ISBN: 91-7178-308-3 (print)OAI: oai:DiVA.org:kth-3918DiVA: diva2:10015
Public defence
2006-04-24, Sal F3, Lindstedtsvägen 26, Stockholm, 10:00
Opponent
Supervisors
Note
QC 20100902Available from: 2006-04-11 Created: 2006-04-11 Last updated: 2010-09-02Bibliographically approved
List of papers
1. Thermodynamic assessment of the CR-SN binary system
Open this publication in new window or tab >>Thermodynamic assessment of the CR-SN binary system
2001 (English)In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 25, no 1, 59-66 p.Article in journal (Refereed) Published
Abstract [en]

A thermodynamic description of the Cr-Sn binary system has been obtained using the CALPHAD technique. The excess Gibbs energy of the stable solution phases (liquid and bcc) has been assessed using phase diagram and thermodynamic data.

Keyword
Binary alloys, Binary mixtures, Chromium alloys, Chromium compounds, Gibbs free energy, Phase composition, Phase diagrams, Tin alloys, Tin compounds, Zirconium alloys
National Category
Other Materials Engineering
Identifiers
urn:nbn:se:kth:diva-5592 (URN)10.1016/S0364-5916(01)00030-X (DOI)000170144800007 ()
Note
QC 20100901Available from: 2006-04-11 Created: 2006-04-11 Last updated: 2010-12-06Bibliographically approved
2. Thermodynamic assessment of the Mo–Zr binary phase diagram
Open this publication in new window or tab >>Thermodynamic assessment of the Mo–Zr binary phase diagram
2003 (English)In: Calphad, ISSN 0364-5916, Vol. 27, no 3, 253-262 p.Article in journal (Refereed) Published
Abstract [en]

The Mo-Zr binary system has been optimized using the available experimental data on the phase diagram and two estimated enthalpy values, one for the formation of the Laves phase and one for the mixing of the liquid phase. During the optimizing procedure all the experimental data were optimized simultaneously. The excess Gibbs energy of the stable phases, liquid, body centred cubic (bcc), hexagonal closed packed (hcp) and Laves(-)c15, has been obtained. The solution phases: liquid, bcc and hcp, have been treated as substitutional solutions and the intermetallic phase Laves(-)c15 has been modelled using the sublattice model. A set of model parameters is given.

Keyword
zirconium-molybdenum, hafnium-molybdenum, high-temperature, laves phases, alloys, nb, enthalpies, systems, ta
National Category
Other Materials Engineering
Identifiers
urn:nbn:se:kth:diva-5593 (URN)10.1016/j.calphad.2003.09.003 (DOI)000220038100002 ()
Note
QC 20100901Available from: 2006-04-11 Created: 2006-04-11 Last updated: 2010-12-06Bibliographically approved
3. Structural stability of intermetallic phases in the Zr-Sn system
Open this publication in new window or tab >>Structural stability of intermetallic phases in the Zr-Sn system
Show others...
2006 (English)In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 55, no 5, 485-488 p.Article in journal (Refereed) Published
Abstract [en]

A thermodynamic description of the intermetallic compounds in the Zr-Sn binary system has been obtained using total energy calculations by means of the Vienna ab initio simulation package. Our calculations show that hexagonal compounds Zr5Sn4 and Zr5Sn3 are the most stable phases in the Zr-Sn binary system. Their high stability is found to be due to hybridization of the Sn 5p with Zr 4d electronic states. Based on the calculated energies, the conclusion is made that Zr substitution on the Sri sites takes place in the Zr4Sn phase, which accounts for the unusual stoichiometry of this Cr3Si structure type compound.

Keyword
zirconium-tin alloys; intermetallic compounds; first-principle electron theory
National Category
Metallurgy and Metallic Materials Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-5594 (URN)10.1016/j.scriptamat.2006.04.047 (DOI)000239132200017 ()2-s2.0-33745209870 (Scopus ID)
Note

QC 20150728

Available from: 2006-04-11 Created: 2006-04-11 Last updated: 2015-07-28Bibliographically approved
4. Contribution to the study of phase equilibrian in Fe-Nb-Nr and preliminary thermodynamic assessment at 800 degrees C
Open this publication in new window or tab >>Contribution to the study of phase equilibrian in Fe-Nb-Nr and preliminary thermodynamic assessment at 800 degrees C
(English)Article in journal (Refereed) Submitted
National Category
Other Materials Engineering
Identifiers
urn:nbn:se:kth:diva-5595 (URN)
Note
QC 20100901Available from: 2006-04-11 Created: 2006-04-11 Last updated: 2010-09-01Bibliographically approved
5. Thermodynamic evaluation of the Nb-O-Zr system
Open this publication in new window or tab >>Thermodynamic evaluation of the Nb-O-Zr system
2007 (English)In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 360, no 3, 242-254 p.Article in journal (Refereed) Published
Abstract [en]

Thermodynamic properties of the ternary system Nb-O-Zr have been evaluated by means of the CALPHAD (CALculation of PHAse Diagrams) method. The pertinent experimental data are surveyed and the thermodynamic models based on the previous assessments of the binary systems Nb-O, Nb-Zr and O-Zr are delineated. The results of our computations indicate that the models describe the zirconium rich portion of the ternary phase diagram satisfactorily, however, in the niobium rich part, the calculations differ from the experimental data and should be verified by new experiments

Keyword
heat-capacity measurement, mechanical-properties, zirconium-alloys, oxygen alloys, 905 k, niobium, temperature, phase, transformation, diffraction
National Category
Other Materials Engineering
Identifiers
urn:nbn:se:kth:diva-5596 (URN)10.1016/j.jnucmat.2006.10.008 (DOI)000244812800004 ()2-s2.0-33846828575 (Scopus ID)
Note
QC 20100901Available from: 2006-04-11 Created: 2006-04-11 Last updated: 2010-12-06Bibliographically approved
6. The Sn-Zr binary system: experiments and thermodynamic assessment
Open this publication in new window or tab >>The Sn-Zr binary system: experiments and thermodynamic assessment
(English)Article in journal (Other academic) Submitted
National Category
Other Materials Engineering
Identifiers
urn:nbn:se:kth:diva-5597 (URN)
Note
QS 20120327Available from: 2006-04-11 Created: 2006-04-11 Last updated: 2012-03-27Bibliographically approved

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