Lattice dynamical and thermodynamic properties of FeNi3, FeNi and Fe3Ni invar materials

Pandya, N.Y.; Mevada, Adwait; Gajjar, P. N.

doi:10.1016/j.commatsci.2016.07.001

Cited by 37 publications

(7 citation statements)

References 41 publications

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“…To our knowledge, the structural stability of a solid mainly depends on two aspects: thermodynamic stability, which is defined as the formation enthalpy [19]; dynamic stability, which is measured by the phonon dispersion [20]. Moreover, the thermodynamic stability of RuAl2 is calculated by the formation enthalpy (ΔH), which is given by:…”

Section: Model and Methodsmentioning

confidence: 99%

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RuAl 2 : Structure, electronic and elastic properties from first-principles

Pan

2017

Materials Research Bulletin

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Section: Model and Methodsmentioning

confidence: 99%

“…To examine the dynamical stability, the phonon dispersion of these structures was calculated by the direct supercell method using the supercecll approach, as implemented in the PHONON code [20]. The electron-phonon couplings of RuAl2 were investigated by the finite displacement method.…”

Section: Model and Methodsmentioning

confidence: 99%

RuAl 2 : Structure, electronic and elastic properties from first-principles

Pan

2017

Materials Research Bulletin

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“…This ensures the convergence of total energy to 0.1 mRy. Further the calculated total energies were fitted to Murnaghan equation of state [19], in order to estimate equilibrium lattice constant, isothermal bulk modulus and its pressure derivatives. At a given pressure, a structure is said to be stable one when it exhibits lowest enthalpy value [20,21].…”

Section: Computational Methodologymentioning

confidence: 99%

Lattice Dynamic and Thermophysical Properties of AlSi (Silumine) Alloy: A DFT Study

Suthar¹,

Pandya²,

Mevada³

et al. 2021

J. Nano- Electron. Phys.

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The present paper reports a comprehensive first-principles calculation of the structural, electronic and thermophysical properties of B1, B2 and B3 phases of AlSi (Silumine) alloy using plane-wave pseudopotential density functional theory (DFT). PAW type pseudopotential with the exchange correlation of Perdew-Burke-Ernzerhof (PBE) are used to compute properties of B1, B2 and B3 phases of AlSi alloy. Our computed equilibrium lattice constants are in excellent agreement with the reported results. To investigate the structural phase transitions beween different phases of AlSi alloy, volume dependence of energy and pressure dependence of enthaply are studied for B1, B2 and B3 phases of AlSi alloy. Further, the electronic band structure along with the total electronic density of states of B1, B2 and B3 phases of AlSi alloy are calculated at the ground states. Behaviour of the total electronic density of states of B1, B2 and B3 phases of AlSi is also studied with the increase in pressure up to 100 GPa. In addition, various finite temperature/pressure thermophysical properties such as the room temperature thermal equation of state, isothermal bulk modulus, coefficient of thermal expansion, heat capacity at constant volume and pressure, Debye temperature and Grüneisen parameter are computed for B1, B2 and B3 phases of AlSi alloy using quasi harmonic Debye model. Conclusions based on the structural, electronic and thermophysical properties of B1, B2 and B3 phases of AlSi alloy are summarized.

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“…Meanwhile, the compositional variation and microstructural evolution of as-corroded or as-leached surface were characterized by using some conventional but adequate observation techniques, e. g., X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), high resolution transmission electron microscope (HRTEM) and X-ray photoelectron spectrum (XPS). Particularly, a rapid and fundamental understanding of related OER mechanisms concerning the OER-active contents or sites, the synergism among various constituents and the phase transformation (or surface morphology reconstruction) during different electrochemical conditionings of the NiÀ Fe binary alloys in crystalline and bulky state, which was widely and originally employed due to their magnetic properties but had never been considered and processed as an efficient electrocatalysis for OER by far, [37,38] were presented as references for future and practical application of water splitting.…”

Section: Introductionmentioning

confidence: 99%

Electrochemical Conditioning of Metallurgically Prepared NiFe₃ Binary Alloy for Facile Oxygen Evolution Reaction

Lü

Liu

et al. 2023

ChemCatChem

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Low-cost fabrication and compositional manipulation of electrocatalyst are extremely vital to practical application. In this work, an OER electrode substrate composed solely of NiFe 3 binary alloy was metallurgically prepared and was subjected to the electrochemical conditionings including the initial Fe-leaching in a simple KSCN solution to attain the optimum Ni/Fe ratio, the subsequent LSV polarization to activate the OER-enhancing species and the final CP-aging in 1 M KOH solution to stabilize the electrocatalyst. The electrode substrate after being Feleached is OER-inactive, whereas the spinel type nickel ferrite NiFe 2 O 4 , which can be generated by LSV polarization, is considered as the "pre-catalyst". The "real-time catalysts" are actually the Fe-doped nickel (oxy)hydroxides (Ni x Fe (1À x) OOH), which can be compositionally modulated by in-situ CP-aging to accomplish the further enhancement of OER properties. Being binder-free, self-supporting and substrate-rejuvenating, the asprepared OER electrode needs an overpotential of only 266 mV to achieve the current density of 10 mA/cm 2 , and its advantages over all other conventionally prepared counterparts make it more suitable for facile oxygen evolution reaction.

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Lattice dynamical and thermodynamic properties of FeNi3, FeNi and Fe3Ni invar materials

Cited by 37 publications

References 41 publications

RuAl 2 : Structure, electronic and elastic properties from first-principles

RuAl 2 : Structure, electronic and elastic properties from first-principles

Lattice Dynamic and Thermophysical Properties of AlSi (Silumine) Alloy: A DFT Study

Electrochemical Conditioning of Metallurgically Prepared NiFe₃ Binary Alloy for Facile Oxygen Evolution Reaction

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Lattice dynamical and thermodynamic properties of FeNi3, FeNi and Fe3Ni invar materials

Cited by 37 publications

References 41 publications

RuAl 2 : Structure, electronic and elastic properties from first-principles

RuAl 2 : Structure, electronic and elastic properties from first-principles

Lattice Dynamic and Thermophysical Properties of AlSi (Silumine) Alloy: A DFT Study

Electrochemical Conditioning of Metallurgically Prepared NiFe3 Binary Alloy for Facile Oxygen Evolution Reaction

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Electrochemical Conditioning of Metallurgically Prepared NiFe₃ Binary Alloy for Facile Oxygen Evolution Reaction