First-principles investigation of L10-disorder phase equilibria of Fe–Ni, –Pd, and –Pt binary alloy systems

Mohri, Tetsuo; Chen, Ying

doi:10.1016/j.jallcom.2004.04.030

Cited by 82 publications

(76 citation statements)

References 27 publications

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“…The results are shown in Fig. 1 [5][6][7]. One can confirm that the heats of formation of FePd and FePd 3 are negative while that of Fe 3 Pd is positive, indicating the correct tendency of the phase stability.…”

Section: Ground State Analysismentioning

confidence: 69%

“…By employing FLAPW [3] within GGA [4], the total energies of a set of ordered compounds are calculated as a function of lattice constant, r. [5][6][7] Those ordered phases are Fe 3 Pd and FePd 3 with L1 2 structure and FePd with L1 0 structure in addition to Fe and Pd with fcc structure. In view of the fact that the ground state of Fe is not fcc but is bcc, the additional calculation is carried out for bcc-Fe.…”

Section: Ground State Analysismentioning

confidence: 99%

“…2 Effective cluster interaction energies. for Fe-Pd system [5][6][7] Subscript i indicates i-point cluster. [5][6][7] energies of bcc-Fe and Pd, one can obtain the heats of formation…”

Section: Ground State Analysismentioning

confidence: 99%

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Towards the First-Principles Investigation of Ordering Dynamics

Mohri¹,

Ohno²,

Chen³

2005

Materials Science Forum

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Abstract. Phase Field Method (PFM) is hybridized with Cluster Variation Method (CVM) to investigate the ordering dynamics of L1 0 -disorder transition at atomistic and microstructural scales simultaneously. For this, coarse graining operation is attempted on the inhomogeneous free energy functional of CVM. The resultant gradient energy coefficient is found out to be dependent on temperature and order parameters, which is in marked contrast to a conventional PFM formalism. Electronic structure total energy calculations for Fe-Pd system are incorporated to the hybridized scheme and the first principles calculation of microstructural evolution process is attempted. IntroductionPhase Field Method(PFM) [1] has been recognized as a powerful means to investigate microstructural evolution process of an alloy system. The conventional PFM, however, is a phenomenological scheme in the sense that the choice of ordered parameters and description of the free energy leave ambiguities.Cluster Variation Method(CVM) [2] has been employed for calculating a phase diagram. The advantage of CVM is that the wide range of atomic correlations can be incorporated in the free energy functional and, therefore, the transition temperature as well as the detailed information of local atomic configuration are obtained with high accuracy.In the present study, we attempted to hybridize CVM within the local free energy density of the PFM. In view of the fact, however, that the conventional PFM is formulated for continuum media whereas CVM free energy is defined on a discrete lattice, scaling properties should be carefully addressed. Hence, coarse graining operation is performed on the inhomogeneous free energy density of CVM, which enables one to introduce atomistic interaction energies obtained by electronic structure calculations into PFM formalism. The purpose of the present study is to attempt the first principles calculation of ordering dynamics based on the new formalism of hybridized model. A particular focus is placed on time evolution/devolution of Anti Phase Boundary(APB) associated with L1 0 -disorder transition of Fe-Pd system.

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Section: Ground State Analysismentioning

confidence: 69%

Section: Ground State Analysismentioning

confidence: 99%

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Towards the First-Principles Investigation of Ordering Dynamics

Mohri¹,

Ohno²,

Chen³

2005

Materials Science Forum

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“…[3,4] Recently, the author and his coworkers have performed first-principles calculations of L1 0 -disorder phase boundary in a series of Fe-based alloys including Fe-Ni, Fe-Pd and Fe-Pt systems. [5][6][7][8] And it has been demonstrated that the L1 0 -disorder transition temperatures were obtained with very high accuracy for Fe-Pd and Fe-Pt systems. For Fe-Ni system, the first-principles calculations revealed [9] the existence of an L1 0 ordered phase although this phase has been missing in the conventional phase diagram.…”

Section: Introductionmentioning

confidence: 94%

“…The lattice-vibration effects are evaluated based on the Debye-Grüneisen theory within the quasi-harmonic approximation. [10] The procedure of calculating the vibrational contributions has been amply demonstrated in previous articles [5][6][7][8][9]11,12] and the reader interested in the procedure should consult them. The binding energy curve which is equivalent to the heat of formation curve for each phase n provides with the bulk modulus, Debye temperature and Grüneisen constant, and based on this information, vibrational energy and entropy are derived in a straightforward manner.…”

Section: Phase Equilibria Calculationsmentioning

confidence: 99%

First-Principles Calculations of Spinodal Ordering Temperature and Diffuse Intensity Scattering Spectrum for Fe-Pt System

Mohri

2011

J. Phase Equilib. Diffus.

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First-principles calculations are performed to derive a L1 0 -disorder phase diagram, spinodal ordering temperature and short-range-order diffuse-intensity spectrum for the Fe-Pt system. L1 0 -disorder transition is confirmed to be of the first order by both the temperature dependence of the long-range-order parameter and the large separation between the transition temperature and spinodal ordering temperature. Short-range-order diffuse-intensity maximum appears at AE100ae which is intensified as the spinodal-ordering temperature is approached. The consistency among all these results supports the reliability of the description of the cluster variation free energy used for this study.

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Statistical Thermodynamics and Model Calculations

Mohri

2007

Alloy Physics

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First-principles investigation of L10-disorder phase equilibria of Fe–Ni, –Pd, and –Pt binary alloy systems

Cited by 82 publications

References 27 publications

Towards the First-Principles Investigation of Ordering Dynamics

Towards the First-Principles Investigation of Ordering Dynamics

First-Principles Calculations of Spinodal Ordering Temperature and Diffuse Intensity Scattering Spectrum for Fe-Pt System

Statistical Thermodynamics and Model Calculations

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