| 1. |
- Baykov, Vitaly, et al.
(författare)
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Structural stability of intermetallic phases in the Zr-Sn system
- 2006
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Ingår i: Scripta Materialia. - : Elsevier BV. - 1359-6462 .- 1872-8456. ; 55:5, s. 485-488
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Tidskriftsartikel (refereegranskat)abstract
- 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.
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| 2. |
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| 3. |
- Jerlerud Perez, Rosa, et al.
(författare)
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Thermodynamic assessment of the CR-SN binary system
- 2001
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Ingår i: Calphad. - 0364-5916 .- 1873-2984. ; 25:1, s. 59-66
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Tidskriftsartikel (refereegranskat)abstract
- 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.
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| 4. |
- Jerlerud Pérez, Rosa, et al.
(författare)
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Thermodynamic assessment of the Mo–Zr binary phase diagram
- 2003
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Ingår i: Calphad. - : Elsevier BV. - 0364-5916. ; 27:3, s. 253-262
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Tidskriftsartikel (refereegranskat)abstract
- 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.
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| 5. |
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| 6. |
- Jerlerud Pérez, Rosa, 1966-
(författare)
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Thermodynamic Database for Zirconium Alloys
- 2006
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Doktorsavhandling (övrigt vetenskapligt/konstnärligt)abstract
- 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.
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| 7. |
- Jerlerud Pérez, Rosa, et al.
(författare)
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Thermodynamic evaluation of the Nb-O-Zr system
- 2007
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Ingår i: Journal of Nuclear Materials. - : Elsevier BV. - 0022-3115 .- 1873-4820. ; 360:3, s. 242-254
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Tidskriftsartikel (refereegranskat)abstract
- 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
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| 8. |
- Perez, Rosa Jerlerud, et al.
(författare)
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The Zr-Sn binary system : New experimental results and thermodynamic assessment
- 2008
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Ingår i: Calphad. - : Elsevier BV. - 0364-5916 .- 1873-2984. ; 32:3, s. 593-601
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Tidskriftsartikel (refereegranskat)abstract
- The Zr-Sn binary system has been reinvestigated by several experimental techniques: X-ray diffraction, electron probe micro-analysis, mass density and calorimetry measurements. The existence of a miscibility gap inside the homogeneity domain of the eta phase (Zr5Sn3-Zr5Sn4) has been confirmed. It has been also shown that Zr substitution on the Sn sublattice is responsible for the non-stoichiometry of the A15 phase (Zr4Sn). The temperature of the peritectoid reaction beta(Zr)+A15 alpha(Zr) has been determined to be at 1216 K that is 40 degrees below the temperature reported in the literature. All these new experimental data have been taken into account for a new thermodynamic assessment of this system.
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| 9. |
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