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

Crivello, Jean-Claude; Souques, Raphaël; Breidi, A.; Bourgeois, Natacha; Joubert, Jean-Marc

doi:10.1016/j.calphad.2015.09.005

Cited by 43 publications

(15 citation statements)

References 32 publications

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“…If the calculation is feasible for intermetallic compounds with two or three sites like C15 and C14, it gets much more complex for phases like χ and σ with four and five sites generating 3 4 = 81 and 3 5 = 243 ordered configurations. For this reason, the ZenGen code was developed, allowing us to perform systematic calculations of all the configurations generated by the distribution of the three elements among the sublattices [6]. Above six sites, the computation time may become prohibitive due to the increase in both the number of configurations and the complexity of the structure; simplifications should be adopted, such as merging different crystallographic sites.…”

Section: Experimental Techniques and Methodologymentioning

confidence: 99%

“…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%

“…For the first time, in a recent work, we have calculated by DFT all the 4 5 = 1024 configurations of the σ phase in a quaternary system [6]. We may use this calculation to compute the site occupancies from Mo2Re to Cr2Ni in the tetrahedron of compositions (Figure 16).…”

Section: Mo-re-cr-ni (σ Phase)mentioning

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: 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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“…end-members. All these calculations could be done automatically using the ZenGen code [51] which provides all the necessary DFT input files using the Vienna Ab-Initio Simulation Package (VASP) [52,53]. In order to determine the mixing enthalpies of the A2 and A3 binary solid solution, the SQS method was used [56].…”

Section: Methodsmentioning

confidence: 99%

Experimental investigations and thermodynamic modelling of the Cr–Nb–Sn–Zr system

Lafaye

Toffolon-Masclet

Crivello

et al. 2019

Calphad

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This work reports the Calphad modelling of the Cr-Nb-Sn-Zr quaternary system. In a previous paper, the thermodynamic modelling of the Cr-Nb-Sn system has been presented. Since no experimental data were available for the Cr-Sn-Zr ternary system, new experimental data are provided, within this study, on the isothermal section at 900 °C. A ternary C14 phase has been identified on the Sn-poor side of the phase diagram. In addition to these experimental data, Density Functional Theory (DFT) calculations are carried out in order to determine formation enthalpies of the stable and metastable phases. At last, the Special Quasirandom Structures (SQS) method is jointly used with DFT calculations in order to estimate the mixing enthalpies of the A2 and A3 binary solid solutions. Finally, these experimental and calculated data in addition to those from the literature, are used as input data for the Calphad modelling of the Cr-Zr, Nb-Zr and Sn-Zr binary systems and the Cr-Nb-Zr, Cr-Sn-Zr and Nb-Sn-Zr ternary systems. A complete database for the Cr-Nb-Sn-Zr quaternary system is provided.

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“…The procedure was similar to that used in our previous work [17] including the calculation of all the configurations obtained by distributing the atoms in the C15 and C36 structures. The same code ZenGen [67], potentials [68] SQS calculations [70] were also conducted in the same way as previously [17] with A1, A2…”

Section: Dft Calculationsmentioning

confidence: 99%

Thermodynamic modelling of the Fe–Sn–Zr system based on new experiments and first-principles calculations

Lafaye

Toffolon-Masclet

Crivello

et al. 2020

Journal of Alloys and Compounds

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The Fe-Sn-Zr system has been studied by first principles calculation and modelled with the Calphad method using the literature and new experimental data. The work includes a revision of Fe-Sn and Fe-Zr systems. Our experimental study has confirmed that the W5Si3 phase (stoichiometry Zr5Sn2,3Fe0,7) is stable at 1350 °C but also down to 1000 °C. Moreover, the crystal structure of the X" phase has been determined. The formation enthalpies of all the ordered configurations of the C15, C16, C36, E1a phases and the stoichiometric Fe5Sn3, Fe3Sn2, FeSn, FeSn2, Fe23Zr6, FeSn2Zr6 (θ), Fe36.36Sn36.36Zr27.27 (N) et Fe14.39Sn43.47Zr39.13 (X'') compounds have been calculated using the Density Functional Theory (DFT). The mixing enthalpies of the A1, A2 and A3 binary solid solutions have been calculated using the Special Quasirandom Structures (SQS) and DFT calculation. From these new experimental and calculated data, new thermodynaùic assessments are proposed for Fe-Sn, Fe-Zr and Fe-Sn-Zr systems.

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

Cited by 43 publications

References 32 publications

Irregular Homogeneity Domains in Ternary Intermetallic Systems

Irregular Homogeneity Domains in Ternary Intermetallic Systems

Experimental investigations and thermodynamic modelling of the Cr–Nb–Sn–Zr system

Thermodynamic modelling of the Fe–Sn–Zr system based on new experiments and first-principles calculations

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