Phase behavior and mechanical properties of Ni–W studied by first-principles calculations and ab initio based thermodynamics

Schindzielorz, Nils; Nowak, Katarzyna; Maisel, Sascha; Müller, Stefan

doi:10.1016/j.actamat.2014.04.029

Cited by 15 publications

(14 citation statements)

References 26 publications

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“…These energies were used for drawing the phase diagram at zero kelvin and Ni 4 W and Ni 8 W phases were found to be stable. These findings were confirmed by Kurz et al [14,15], who found Ni 8 W (bct Pt 8 Ti type) and Ni 4 W (Ni 4 Mo type) phases to be stable, but Ni 3 W phase (hcp-Cu 3 Ti type) to be at least metastable.…”

Section: Introductionsupporting

confidence: 79%

“…Umanskii et al [45] have found Ni 3 Wt ob e stable at 1 273 K after 100 h (cited by Hofmann [29]). Arapova et al [43] have cold pressed Ni-W powder samples, then hardened them at 1 673 K and cooled in cooling furnace.…”

Section: Phase Diagram and Activity Datamentioning

confidence: 99%

“…Liquid phase was assessed using one sublattice, fcc and bcc phases were assessed using two sublattices. According to Schindzielorz et al [3], Taylor [7] and Kurz [14,15] the phase Ni 8 W is very probably a bct phase like Pt 8 Ti. This structure is also considered as being similar to ordered tetragonal low temperature martensites a@-Fe 16 C 2 and Fe 16 N 2 [17 -19].Therefore, the Ni 8 W phase I. Isomäki et al: First principles, thermal stability and thermodynamic assessment of the binary Ni-W system was evaluated as Fe 16 C 2 with three sublattices: for the Fe-C system they are usually (Fe) 1 (C,Va) 1/8 (C,Va) 23/8 [19].…”

Section: Thermodynamic Assessmentmentioning

confidence: 99%

“…Schindzielorz et al [3] performed first principles calculations in the 0 £ x W £ 0.33 concentration range in the Ni-W system. These fcc-based structures were fully relaxed in two steps with the Vienna Ab Initio Simulation Package code (VASP) [10,11] using the Perdew-Burke Ernzerhof (PBE) functional approximation as implemented in the standard generalized gradient approximation (GGA) [12] with projector augmented wave (PAW) pseudopotentials.…”

Section: Introductionmentioning

confidence: 99%

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First principles, thermal stability and thermodynamic assessment of the binary Ni–W system

Isomäki

Hämäläinen

Braga

et al. 2017

International Journal of Materials Research

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First principles, thermal stability and thermodynamic assessment of the binary Ni-W systemThe Ni-W binary system was assessed using critically evaluated experimental data with assistance from first principles analysis and the CALPHAD method. The solution phases (liquid, fcc-A1 and bcc-A2) were modeled using the substitutional regular solution model. The recently discovered Ni 8 W metastable phase was evaluated as Fe 16 C 2 -like martensite with three sublattices, and shown to be possibly stable according to first principles calculations. Ni 8 W was also modeled as an interstitial compound, but the model is not good because the solubility of tungsten in nickel is very low, especially at low temperatures. There is no experimental evidence for such low solubility. The other binary compounds Ni 4 W and Ni 3 W were assessed as stoichiometric ones. Compared independent experimental and first principles data agree well with the calculated phase diagram using updated thermodynamic parameters.

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Section: Introductionsupporting

confidence: 79%

Section: Phase Diagram and Activity Datamentioning

confidence: 99%

Section: Thermodynamic Assessmentmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

First principles, thermal stability and thermodynamic assessment of the binary Ni–W system

Isomäki

Hämäläinen

Braga

et al. 2017

International Journal of Materials Research

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“…Although there exist several first-principles calculations of the Ni-Re system [15][16][17], they do not shed light on the effective interactions governing the atomic configuration and to great extent the thermodynamics of this system. At the same time, in the two latest investigations [17,19], the ferromagnetic (FM) results were used to determine phase equilibria at temperatures much higher than the Curie temperature of Ni.…”

Section: Introductionmentioning

confidence: 99%

Effective interactions and atomic ordering in Ni-rich Ni-Re alloys

Peng

Gorbatov

et al. 2016

Phys. Rev. B

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Interatomic interactions and ordering in fcc Ni-rich Ni-Re alloys are studied by means of first-principles methods combined with statistical mechanics simulations based on the Ising Hamiltonian. First-principles calculations are employed to obtain effective chemical and strain-induced interactions, as well as ordering energies and enthalpies of formation of random and ordered Ni-Re alloys. Based on the nonmagnetic enthalpies of formation, we speculate that the type of ordering can be different in alloys with Re content less than 10 at.%. We demonstrate that effective chemical interactions in this system are quite sensitive to the alloy composition, atomic volume, and magnetic state. In statistical thermodynamic simulations, we have used renormalized interactions, which correctly reproduce ordering energies obtained in the direct total energy calculations. Monte Carlo simulations for Ni 0.91 Re 0.09 alloy show that there exists a strong ordering tendency of the (1 1 2 0) type leading to precipitation of the D1 a ordered structure at about 940 K. Our results for the atomic short-range order indicate, however, that the presently applied theory overestimates the strength of the ordering tendency compared to that observed in the experiment.

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Elasticity of Ni x W1−x (x ≤ 0.1875) Alloys from First Principles Calculations

Metsue

Feaugas

2017

Metall Mater Trans A

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Phase behavior and mechanical properties of Ni–W studied by first-principles calculations and ab initio based thermodynamics

Cited by 15 publications

References 26 publications

First principles, thermal stability and thermodynamic assessment of the binary Ni–W system

First principles, thermal stability and thermodynamic assessment of the binary Ni–W system

Effective interactions and atomic ordering in Ni-rich Ni-Re alloys

Elasticity of Ni x W1−x (x ≤ 0.1875) Alloys from First Principles Calculations

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