First-principles simulation of an ordered sigma phase of the Fe-Cr system in the ferromagnetic state

Kabliman, Evgeniya; Мирзоев, А. А.; Udovskii, A. L.

doi:10.1134/s0031918x09110027

Cited by 21 publications

(14 citation statements)

References 13 publications

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“…The aim of this paper is to carry out these calculations on the physically more appropriate equilibrium volume basis. Furthermore, as Co, Cr and Fe in RS reveal high magnetic moments and the magnetism of the sigma phase in the Cr-Fe system at low temperatures was reported by both experimentalists [14,15] and theoreticians [16][17][18][19], we also analyse the stability of magnetic configurations. It transpires that magnetic ordering can influence the structure and stability of the sigma phase but, in agreement with Ref.…”

Section: Introductionmentioning

confidence: 82%

Ab initio study of formation energy and magnetism of sigma phase in Cr–Fe and Cr–Co systems

2010

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Section: Introductionmentioning

confidence: 82%

Ab initio study of formation energy and magnetism of sigma phase in Cr–Fe and Cr–Co systems

2010

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“…It may simply be that V 2 Zr is not thermodynamically stable below some limiting temperature and instead, below that temperature, a dualphase mixture of the elements is preferred. Formation of r-phase in the Cr-Fe system would be an analogous example, where a mixture of two bcc elemental solid-solutions is more stable below $773 K than r-phase [17]. There is some theoretical support for this phenomenon occurring in V-Zr, with recent density functional theory (DFT) calculations of the enthalpy of formation for V 2 Zr showing this to be slightly positive [12] temperatures may be due to the effect of vibrational entropy shifting the free energy of the system in favour of the intermetallic [10].…”

Section: Introductionmentioning

confidence: 97%

Formation and structure of V–Zr amorphous alloy thin films

et al. 2015

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Although the equilibrium phase diagram predicts that alloys in the central part of the V-Zr system should consist of V 2 Zr Laves phase with partial segregation of one element, it is known that under non-equilibrium conditions these materials can form amorphous structures. Here we examine the structures and stabilities of thin film V-Zr alloys deposited at room temperature by magnetron sputtering. The films were characterized by X-ray diffraction, transmission electron microscopy and computational methods. Atomic-scale modelling was used to investigate the enthalpies of formation of the various competing structures. The calculations confirmed that an amorphous solid solution would be significantly more stable than a random body-centred solid solution of the elements, in agreement with the experimental results. In addition, the modelling effort provided insight into the probable atomic configurations of the amorphous structures allowing predictions of the average distance to the first and second nearest neighbours in the system. Crown

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“…Recently the site occupation in the σ-phase has been widely studied by such methods [5][6][7][8][9][10][11][12][13]. However, most of these methods were based on a formalism, which is quite computationally demanding.…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Study of Lattice Site Occupancies in Binary Sigma Phases Using a Single-Site Mean Field Model

et al. 2012

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The site occupation of binary Fe-Cr, Co-Cr, Re-W and Fe-V sigma phases is studied in the present work with a first-principles-based single-site mean field theory. We show that the alloy components in these systems exhibit similar site preferences except for the Re-W system, where the occupation of two sites is reversed in agreement with previously published works. In case of the FeV sigma phase, for which the size mismatch between the alloy components is large, we also include into our consideration the effect of local lattice relaxations. The obtained results are found in good agreement with the experimental data and previous theoretical studies.

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First-principles simulation of an ordered sigma phase of the Fe-Cr system in the ferromagnetic state

Cited by 21 publications

References 13 publications

Ab initio study of formation energy and magnetism of sigma phase in Cr–Fe and Cr–Co systems

Ab initio study of formation energy and magnetism of sigma phase in Cr–Fe and Cr–Co systems

Formation and structure of V–Zr amorphous alloy thin films

Ab Initio Study of Lattice Site Occupancies in Binary Sigma Phases Using a Single-Site Mean Field Model

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