Related papers: {\omega} structure in steel: a first-principles st…
First principles calculations have given a new insight into the energies of point defects in many different materials, information which cannot be readily obtained from experiment. Most such calculation are done at zero Kelvin, with the…
The characteristics of intrinsic defects are important for the understanding of self-diffusion processes, mechanical strength, brittleness, and plasticity of tungsten carbide, which present in the divertor of fusion reactors. Here, we use…
The rich novel materials class of iron based superconductors turned out to exhibit a very complex electronic structure, despite of the simplicity of their crystal structures. For various approaches to study the instability against magnetic…
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…
Electronic structures of MC where M is the alkali and alkaline earth metals with the rocksalt structure are calculated by full potential density functional codes. We find that the spin magnetic moment in the compounds is mainly contributed…
We study the influence of the atomic structure in the vicinity of voids on their growth rate anisotropy. In the first part, we model the atomic structure in the vicinity of nanovoids in Fe and W using the advanced Molecular Statics method.…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…
Transformation induced plasticity (TRIP) behavior was studied in steel with composition Fe-0.07C-2.85Si-15.3Mn-2.4Al-0.017N that exhibited two TRIP mechanisms. The initial microstructure consisted of both {\epsilon}- and…
A theory for the prediction of the size dependence of torsional rigidities of nanosized structural elements is developed. It is shown that, to a very good approximation, the torsional rigidity (D) of a nanosized bar differs from the…
Based on extended free energy of soft-matter quasicrystals and the variation principle on thermodynamic stability, this study reports the results on stability of the first kind of soft-matter quasicrystals. They are dependent only upon the…
A molecular solid C$_{50}$Cl$_{10}$ with possible crystalline structures, including the hexagonal-close-packed (hcp) phase, the face-centered cubic (fcc) phase, and a hexagonal monolayer, is predicted in terms of first-principles…
The paper presents ab initio results on the structural phase stability of beryllium and magnesium crystals under high and ultrahigh pressures (multi-terapascal regime). Magnesium is shown to undergo a number of structural transformations…
In wire bearings the rolling process occurs on raceways machined on steel wires, and the rings are made of light materials such as aluminium. This particular architecture provides both weight and inertia savings, but also significantly…
Light-weight alloys are essential pillars of transportation technologies. They also play a crucial role to achieve a more green and cost-effective aerospace technologies. Magnesium-lithium-aluminum (Mg-Li-Al) alloys are auspicious…
Due to the lack of long-range order, it remains challenging to characterize the structure of disordered solids and understand the nature of the glass transition. Here we propose a new structural order parameter by taking into account…
The effect of interstitial hydrogen on the elastic properties of $\alpha$-iron is investigated using \textit{ab initio} density functional theory. We find that while the overall strength properties are reduced by H, the effects are mainly…
A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of…
The elastic, thermodynamic, and optical properties of Mo_{2}TiAlC_{2} are investigated by first-principles calculations. Our results indicate that the a axis is stiffer than c axis within 0~100 GPa. Elastic constants calculations predict…
First-principles density functional calculations reveal that aluminum can form planar chains in zigzag and ladder structures. The most stable one has equilateral triangular geometry with four nearest neighbors; the other stable zigzag…
First-principles alloy theory is used to establish the $\gamma$-surface of Fe-Cr-Ni alloys as function of chemical composition and temperature. The theoretical stacking fault energy (SFE) versus chemistry and temperature trends agree well…