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A detailed theoretical study of magnetic behavior of iron along the bcc-fcc (Bain’s) transformation paths at various atomic volumes, using both the local spin-density approximation (LSDA) and the generalized gradient approximation (GGA), is presented. The total energies are calculated by the spin-polarized fullpotential linearized augmented plane waves… (More)

The many-body empirical potentials that describe atomic interactions in the copper-bismuth system were constructed using both experimental data and physical quantities obtained by ab initio full-potential linear muffin-tin orbital calculations for a metastable Cu3Bi compound. These potentials were then used to calculate the structure of a grain boundary in… (More)

- Dominik Legut, Martin Friák, Mojmír Sob
- Physical review letters
- 2007

Using the state-of-the-art ab initio electronic structure calculations, we explain why alpha-Po prefers the simple cubic structure (it is due to the relativistic mass-velocity and Darwin terms), elucidate its extreme elastic anisotropy (this is an intrinsic property of the simple cubic crystal structure), and predict a transformation to a mixture of two… (More)

- Pavel Lejcek, Lei Zheng, Siegfried Hofmann, Mojmír Sob
- Entropy
- 2014

Chemical composition of interfaces—free surfaces and grain boundaries—is generally described by the Langmuir–McLean segregation isotherm controlled by Gibbs energy of segregation. Various components of the Gibbs energy of segregation, the standard and the excess ones as well as other thermodynamic state functions—enthalpy, entropy and volume—of interfacial… (More)

A synergistic high-resolution electron microscopy (HREM) and theoretical analysis of the structure of a grain boundary in copper containing bismuth is presented. The calculation of the structure of the boundary were carried out using N-body empirical potentials constructed using results of ab initio full-potential linear-muffintin-orbital calculations.… (More)

- Y. Jiraskova, O. Schneeweiss, +6 authors M. Puska
- 2017

Iron aluminide FeT2Alz8 was investigated in states with different defect concentrations using the positron annihilation lifetime and Mossbauer spectroscopy methods. The dominant component of 178-187 ps, obtained from positron lifetime spectra analysis, corresponds to a high density of vacancies. In the sample where high concentrations of vacancies or… (More)

- Martin Friák, Monika Všianská, David Holec, Martin Zelený, Mojmír Šob
- Science and technology of advanced materials
- 2017

Grain boundaries (GBs) represent one of the most important types of defects in solids and their instability leads to catastrophic failures in materials. Grain boundaries are challenging for theoretical studies because of their distorted atomic structure. Fortunately, quantum-mechanical methods can reliably compute their properties. We calculate and analyze… (More)

- M. Puska, M. Sob, G. Brauer, T. Korhonen
- 2016

First-principles electronic structure and positron state calculations for transition metal carbides and nitrides are performed. Perfect NaC1-structures as well as structures with metal or carbonJnitrogen vacancies are considered. The positron affinities and lifetimes are determined. The trends are discussed and the results are compared with recent positron… (More)

- A Kroupa, T Káňa, J Buršík, A Zemanová, M Šob
- Physical chemistry chemical physics : PCCP
- 2015

A method for modelling of size-dependent phase diagrams was developed by combining the semiempirical CALPHAD method and ab initio calculations of surface stresses for intermetallic phases. A novel approach was devised for the calculation of surface energy, free of systematic errors from the selection of different parameters of the software (e.g. number of… (More)

- Lei Zhang, M Sob, Zhe Wu, Ying Zhang, Guang-Hong Lu
- Journal of physics. Condensed matter : an…
- 2014

We present a comprehensive study of the relationship between the ferromagnetism and the structural properties of Fe systems from three-dimensional ones to isolated atoms based on the spin-density functional theory. We have found a relation between the magnetic moment and the volume of the Voronoi polyhedron, determining, in most cases, the value of the… (More)

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