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- 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 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)

- 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)

- 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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