Order-discharge transition in Ni3Fe alloy

Козлов, Э. В.; Tailashev, A. S.; Shtern, D. M.; Klopotov, A. A.

doi:10.1007/bf00893573

Cited by 5 publications

(4 citation statements)

References 7 publications

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“…The L1 2 ordered phase is found to be stable up to 765 K (instead of 790 K for CALPHAD [18]). The evolution of η is in good agreement with the experiments of Kozlov et al [51] (which gives a slightly higher ordering temperature: 807 K). The discontinuity at the order/disorder temperature indicates a first-order transition.…”

Section: A Semi-grand Canonical Isothermssupporting

confidence: 90%

Combining DFT and CALPHAD for the development of on-lattice interaction models: The case of Fe-Ni system

Wang

Soisson

et al. 2020

Phys. Rev. Materials

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We present a model of pair interactions on rigid lattice to study the thermodynamic properties of iron-nickel alloys. The pair interactions are fitted at 0 K on ab initio calculations of formation enthalpies of ordered and disordered (special quasi-random) structures. They are also systematically fitted on the Gibbs free energy of the γ Fe-Ni solid solution as described in a CALPHAD (CALculation of PHAse Diagrams) study by Cacciamani et al. This allows the effects of finite temperature, especially those of magnetic transitions, to be accurately described. We show that the ab initio and CALPHAD data for the γ solid solution and for the FeNi 3 -L1 2 ordered phase can be well reproduced, in a large domain of composition and temperature, using first and second neighbor pair interactions which depend on temperature and local alloy composition. The procedure makes it possible to distinguish and separately compare magnetic, chemical and configuration enthalpies and entropies. We discuss the remaining differences between the pair interaction model and CAL-PHAD, which are mainly due to the treatment of the short-range order and configurational entropy of the solid solution. The FCC phase diagram of the Fe-Ni system is determined by Monte Carlo simulations in the semi-grand canonical ensemble and is compared with experimental studies and other models. We especially discuss the stability of the FeNi-L1 0 phase at low temperature.

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Section: A Semi-grand Canonical Isothermssupporting

confidence: 90%

Combining DFT and CALPHAD for the development of on-lattice interaction models: The case of Fe-Ni system

Wang

Soisson

et al. 2020

Phys. Rev. Materials

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“…In the end, one can compare, for example, the graph on Fig. 4 with corresponding experimental data relative to Kurnakov temperatures for superstructure of the L1 2 -type, with numerical and experimental data for corresponding K (see [13][14][15][16][17][18] and Fig. 6), and also with analytical results of preliminary asymptotic high-temperature expansion relative to K (c Fe ) [6].…”

Section: Calculation Of 'Mixing' Energy Order-disorder Transition Tem...mentioning

confidence: 99%

The application of radiation diffuse scattering to the calculation of phase diagrams of F.C.C. substitutional alloys

Tatarenko

Radchenko

2003

Intermetallics

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By using quantitative information about the radiation diffuse-scattering intensity of the disordered f.c.c. substitutional alloy Me 0 1-c Me 00 c (c-concentration) the Fourier component, w $ k ð Þ, of mixing energies of Me 0 and Me 00 atoms may be estimated. We have to use the measurement data of the diffuse-scattering intensities at the corresponding reciprocal-space points k of the disordered phase and then determine the parameter w $ (k). The statistical thermodynamics of the non-ideal solid solution is determined by these energy parameters {w $ (k)}. Therefore, one can obtain the configuration free energy of an alloy, F=U-TS (U-internal energy, Sentropy), and then determine its fundamental thermodynamic characteristics, including not only its phase diagram, but also the concentration-dependent order-disorder transformation temperature, temperature and concentration long-range order parameter dependences, chemical activity, heat capacity etc. Some thermodynamic properties are calculated within the framework of the statistical-thermodynamic approach for f.c.c.-Ni-Fe alloy. The diffuse-scattering intensity values are taken from data in the literature. #

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“…Experimentally, Leech and Sykes observed a maximum in the measured C p value in the temperature at around 550 • C during heating of the ordered alloy in the alloy sample (see figure 1(c) of [9]). Kozlov et al [16] have reported steep changes in the density and LROP in the actual alloy at 535 • C (see figure 5 in which these LROP values are plotted). Thus, a sharp increase in LROP, density, and potential energy is observed when alloy is heated (above T c ) to around 535 • C-550 • C (depending upon the rate of heating).…”

Section: Changes In the Bulk Propertiesmentioning

confidence: 90%

“…Upon cooling from high temperatures (>600 • C), Ni 3 Fe alloy (which is in a FCC solid phase) undergoes two types of transitions [9][10][11]: (i) across the curie temperature of 590 • C, Ni 3 Fe transforms from paramagnetic to a ferromagnetic alloy (ii) across the critical ordering temperature of T c ∼ 500 • C, Ni 3 Fe alloy transforms into an ordered intermetallic with a L12 superstructure in which four interpenetrating cubic sublattices can be distinguished: Fe atoms segregate in a single cubic sublattice while the Ni atoms occupy positions on the remaining three sublattices. Several experimental investigations on the quantification of the order and the order-disorder transition in Ni 3 Fe have been reported [9,10,[12][13][14][15][16][17][18][19][20] based on the properties such as electrical resistivity, mechanical properties, specific heat, magnetic permeability or saturation, as well as spectral analysis using x-ray diffraction, neutron spectra, and Mossbauer spectra.…”

Section: Introductionmentioning

confidence: 99%

Cooperative freezing of the L12 ordered domains at the critical cooling temperature of Ni₃Fe alloy

Mangla¹,

Deo²,

Apte³

2022

J. Stat. Mech.

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It is well known that Ni3Fe transforms from a disordered solid solution to an ordered intermetallic with L12 superstructure when the alloy is cooled slowly. Here we elucidate the underlying cooperative phenomenon and the atomistic mechanism of this ordering process based on simulations using embedded atom potentials. As the simulated alloy is cooled from the disordered state to the critical cooling temperature (T c), Ni atoms with L12 order [denoted as Ni(L12 ⩾ 1) atoms] increase significantly along with Ni atoms having the least deviation from L12 local order (denoted as Ni([IP]3) atoms). The ordering (up to T c) occurs predominantly through random increase in Ni(L12 ⩾ 1) atoms throughout the system, as indicated by absence of long-range order. At T c, L12 ordered domains formed by Ni(L12 ⩾ 1) atoms ‘freeze’, i.e. these domains, collectively, achieve a threshold strength against thermal fluctuations. This is indicated by (i) dissipation of large-scale fluctuations of Ni(L12 ⩾ 1) atoms at T c and (ii) the growth of the L12 domains through propagation (at the expense of atoms with non-L12 local environment) as the alloy is cooled below T c. The stability threshold of the L12 ordered domains at T c is qualitatively consistent with (i) the critical slowing down, i.e. a significant increase in annealing time (to about 41 days) at 497 °C close to T c (∼500 °C) and (ii) sharp changes in bulk properties (due to loss of stability of the domains) when the alloy is heated across T c to about 550 °C. Further, the experimental long-range order parameter values as a function of reduced temperature are in reasonable agreement with the corresponding values of the simulated alloys. The contribution of Ni([IP]3) atoms to ordering in the actual alloy is potentially significant since such atoms together with nearest neighbours constitute about 75% of the total atoms in the simulated alloys at T c.

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Order-discharge transition in Ni3Fe alloy

Cited by 5 publications

References 7 publications

Combining DFT and CALPHAD for the development of on-lattice interaction models: The case of Fe-Ni system

Combining DFT and CALPHAD for the development of on-lattice interaction models: The case of Fe-Ni system

The application of radiation diffuse scattering to the calculation of phase diagrams of F.C.C. substitutional alloys

Cooperative freezing of the L12 ordered domains at the critical cooling temperature of Ni₃Fe alloy

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Order-discharge transition in Ni3Fe alloy

Cited by 5 publications

References 7 publications

Combining DFT and CALPHAD for the development of on-lattice interaction models: The case of Fe-Ni system

Combining DFT and CALPHAD for the development of on-lattice interaction models: The case of Fe-Ni system

The application of radiation diffuse scattering to the calculation of phase diagrams of F.C.C. substitutional alloys

Cooperative freezing of the L12 ordered domains at the critical cooling temperature of Ni3Fe alloy

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Cooperative freezing of the L12 ordered domains at the critical cooling temperature of Ni₃Fe alloy