Phase stability in the ternary Re–W–Zr system

Joubert, Jean‐Marc; Crivello, Jean-Claude; Andasmas, Mohamed; Joubert, P.

doi:10.1016/j.actamat.2014.02.010

Cited by 9 publications

(7 citation statements)

References 24 publications

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“…Experimental site occupancies by joint Rietveld analysis of XRD and ND data have been compared to those obtained from the DFT calculations and are shown in [3]. The good agreement has confirmed the reliability of the DFT calculations to obtain this quantity.…”

Section: The Four Systems {Zrhf}-{mow}-re (χ Phase)mentioning

confidence: 63%

“…Among these four systems, Zr-W-Re has been chosen for a deeper experimental study because it is more suited to the site occupancy determination by using combined XRD and ND (the contrast factors are more favorable). Our experimental and calculation results have been published in [3]. Their significance relative to our present study is developed below.…”

Section: The Four Systems {Zrhf}-{mow}-re (χ Phase)mentioning

confidence: 66%

“…This technique was used in the case of Zr-W-Re [3], Mo-Re-Ni [4], and Re-Cr-Co systems (this work) in order to obtain the ternary site occupancies for the χ and the σ phases. In each case the neutron diffraction measurements were performed at Laboratoire Léon Brillouin (common laboratory CEA-CNRS) in Saclay, France using the instrument 3T2.…”

Section: Experimental Techniques and Methodologymentioning

confidence: 99%

“…For each ordered configuration, both the internal atomic coordinates and the lattice parameters were fully relaxed using successive steps, keeping the original cell structure. The conditions for the calculations (method, accuracy) have been detailed previously [3,4]. All the calculations have been handled using the ZenGen code [6] (generation of input files, job monitoring, extraction of results).…”

Section: Experimental Techniques and Methodologymentioning

confidence: 99%

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Irregular Homogeneity Domains in Ternary Intermetallic Systems

2015

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Abstract:Ternary intermetallic A-B-C systems sometimes have unexpected behaviors. The present paper examines situations in which there is a tendency to simultaneously form the compounds ABx, ACx and BCx with the same crystal structure. This causes irregular shapes of the phase homogeneity domains and, from a structural point of view, a complete reversal of site occupancies for the B atom when crossing the homogeneity domain. This work reviews previous studies done in the systems Fe-Nb-Zr, Hf-Mo-Re, Hf-Re-W, Mo-Re-Zr, Re-W-Zr, Cr-Mn-Si, Cr-Mo-Re, and Mo-Ni-Re, and involving the topologically close-packed Laves, χ and σ phases. These systems have been studied using ternary isothermal section determination, DFT calculations, site occupancy measurement using joint X-ray, and neutron diffraction Rietveld refinement. Conclusions are drawn concerning this phenomenon. The paper also reports new experimental or calculated data on Co-Cr-Re and Fe-Nb-Zr systems.

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Section: The Four Systems {Zrhf}-{mow}-re (χ Phase)mentioning

confidence: 63%

Section: The Four Systems {Zrhf}-{mow}-re (χ Phase)mentioning

confidence: 66%

Section: Experimental Techniques and Methodologymentioning

confidence: 99%

Section: Experimental Techniques and Methodologymentioning

confidence: 99%

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Irregular Homogeneity Domains in Ternary Intermetallic Systems

2015

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“…Our aim was not to assess thermodynamically this system, but rather to show that systematic DFT calculations can be run contently in this very complex system, that they allow the calculation of a preliminary ab initio computed phase diagram, and that they can be used as an input for a traditional Calphad assessment . We have demonstrated this approach in our previous works [5,6]. The results are presented in the section 3.…”

Section: Introductionmentioning

confidence: 91%

ZenGen, a tool to generate ordered configurations for systematic first-principles calculations: The Cr–Mo–Ni–Re system as a case study

Crivello¹,

Souques²,

Breidi³

et al. 2015

Calphad

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ZenGen" is a script-tool which helps to automatically generate first-principles input files of all the ordered compounds of a given crystal structure in a given system. The complete set of heats of formation of each end-member can then easily be used in the thermodynamic phase modeling."ZenGen" is a free and open source code, which can be downloaded from http://zengen.cnrs.fr.In order to illustrate its possibilities, the quaternary system, Cr-Mo-Ni-Re, has been investigated.The binary solid solution parameters have been estimated from SQS calculations. The σ−phase has been considered according to its crystal structure, i.e. with a 5-sublattice model, by the DFT calculation of the 4 5 = 1024 different ordered quaternary configurations. Several tentative ab initio phase diagrams are presented.

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Description of terminal substitutional solid solutions using the sublattice model

Joubert

Crivello

2019

Calphad

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The case of the substitutional solid solutions based on elements possessing several crystallographic sites is discussed. It is concluded that, at least in some cases, especially when the solution domain is large and when strong differences of site occupancies are observed between the different sites, the sublattice model should be used as it is the case for interstitial solid solutions or non-stoichiometric intermetallic compounds. Results of experimental site occupancies are presented and compared with these obtained from the DFT calculations from which the configurational entropy can be calculated. Comparison of the enthalpy and entropy of the solid solutions is made with the available thermodynamic assessments. The β-U phase in U-Pu system is addressed but the most important cases are α-Mn and β-Mn solid solutions in different systems such as Mn-Re, Fe-Mn, Al-Mn and Al-Fe-Mn. These phases are particularly detailed and conclusions are given relative to their thermodynamic modeling emphasizing the need to use the sublattice model.

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Phase stability in the ternary Re–W–Zr system

Cited by 9 publications

References 24 publications

Irregular Homogeneity Domains in Ternary Intermetallic Systems

Irregular Homogeneity Domains in Ternary Intermetallic Systems

ZenGen, a tool to generate ordered configurations for systematic first-principles calculations: The Cr–Mo–Ni–Re system as a case study

Description of terminal substitutional solid solutions using the sublattice model

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