<i>Ab initio</i>calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers

Friák, Martin; Šob, Mojmı́r; Vítek, V.

doi:10.1103/physrevb.63.052405

Cited by 97 publications

(70 citation statements)

References 29 publications

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“…Here the calculations provide imaginary phonon frequencies for the L-modes between Γ and X, and Γ and L consistent with structural instability of FM fcc iron with respect to tetragonal deformation [38,40].…”

supporting

confidence: 56%

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Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron

et al. 2012

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supporting

confidence: 56%

“…For both, bcc and fcc iron, unstable (imaginary) phonon modes appear. For bcc iron, the softening appears around the Γ-point consistent with a negative shear elastic constant (C ′ ) [40].…”

mentioning

confidence: 94%

Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron

et al. 2012

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“…Djohari, Milstein, and Maroudas (2009) investigated the bcc-hcp Burgers transition through molecular-dynamics simulations in a model alkali metal subject to a uniaxial compressive load. Kolluri, Gungor, and Maroudas (2008) studied the fcc-hcp transformation in thin films, and Folkins and Walker (1990) discussed another fcc-hcp structural transition mode. The temperature-induced hcp-to-bcc transitions in Ti, Zr, and Hf are discussed in Sec.…”

Section: Trigonal Bain Pathmentioning

confidence: 99%

“…Then C V ðTÞ is close to the classical value 3k B =atom also at high T, which is often taken as a sign that the explicit anharmonicity is small. However, that argument can be misleading, as shown in Al where anharmonic effects are significant but tend to cancel in C V ðTÞ (Forsblom, Sandberg, and Grimvall, 2004).…”

Section: Temperature Effects a General Aspectsmentioning

confidence: 99%

“…III.B.4 this is true within low-order perturbation theory, but in the spirit of a variational approach we use such a description in this review also when the vibrations are far from harmonic. It is also the assumption made when a thermodynamic function is divided into vibrational, electronic, defect formation, and magnetic contributions (Forsblom, Sandberg, and Grimvall, 2004;Grabowski, Hickel, and Neugebauer, 2007;Körmann et al, 2008Körmann et al, , 2010Grabowski et al, 2009).…”

Section: Temperature Effects a General Aspectsmentioning

confidence: 99%

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Lattice instabilities in metallic elements

et al. 2012

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Most metallic elements have a crystal structure that is either body-centered cubic (bcc), facecentered close packed, or hexagonal close packed. If the bcc lattice is the thermodynamically most stable structure, the close-packed structures usually are dynamically unstable, i.e., have elastic constants violating the Born stability conditions or, more generally, have phonons with imaginary frequencies. Conversely, the bcc lattice tends to be dynamically unstable if the equilibrium structure is close packed. This striking regularity essentially went unnoticed until ab initio total-energy calculations in the 1990s became accurate enough to model dynamical properties of solids in hypothetical lattice structures. After a review of stability criteria, thermodynamic functions in the vicinity of an instability, Bain paths, and how instabilities may arise or disappear when pressure, temperature, and/or chemical composition is varied are discussed. The role of dynamical instabilities in the ideal strength of solids and in metallurgical phase diagrams is then considered, and comments are made on amorphization, melting, and low-dimensional systems. The review concludes with extensive references to theoretical work on the stability properties of metallic elements.

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Structural and Magnetic Properties of Fe on Cu84Al16(100)

Martins

Macedo

2002

phys. stat. sol. (a)

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The structure and magnetism of epitaxial ultrathin Fe films deposited on Cu 84 Al 16 (100) single crystal have been investigated by electron diffraction and surface magneto-optical Kerr effect (SMOKE). The correlation between structural and magnetic properties was explored for Fe films grown at two different temperatures, 160 K (LT) and 300 K (RT). The results show that the Fe films on Cu 84 Al 16 (100) undergo a sensitive structural change, starting from a critical thickness, which depends on the deposition temperature. The critical thickness was estimated as %2 atomic monolayers (ML) and %10 ML for Fe films deposited at LT and RT, respectively. The SMOKE measurements show that the Fe films deposited at RT are non-magnetic up to %10 ML, whereas the Fe films deposited at LT are ferromagnetic, starting from %1.5 ML. The magnetic anisotropy of the LT-grown films changes from out-of-plane to in-plane at %3.5 ML Fe. The spin reorientation transition in the LT-grown Fe ultrathin films is connected to a fcc (100) to bcc (110) structural transformation.

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Ab initiocalculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers

Cited by 97 publications

References 29 publications

Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron

Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron

Lattice instabilities in metallic elements

Structural and Magnetic Properties of Fe on Cu84Al16(100)

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