Related papers: {\omega} structure in steel: a first-principles st…
Properties of the $\omega$ structure are investigated for 27 transition elements from the viewpoints of thermodynamical and mechanical stability based on first-principles calculations. The thermodynamical stability of the $\omega$ structure…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
First-principles based on density functional theory is used to study the phase stability, elastic, magnetic, and electronic properties of cubic (c)-Fe$_4$C. Our results show that c-Fe$_{4}$C has a ferromagnetic (FM) ground state structure…
The electronic structure of heavy elements, when described in a space-time which the metric is affected by the electromagnetic interaction, presents instabilities. These instabilities increase with the atomic number, and above a critical…
Motivated by contradicting reports in the literature, we have investigated the structural stability of tungsten nanoparticles using density functional theory calculations. The comparison of BCC, FCC, A15, disordered, and icosahedral…
In this paper, we'll hunt for ordered crystal structures that may be stable, and that would explain the brittleness of electrical steel. I.e we wish to find crystals with negative formation energy, if it turns out that these structures are…
Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials dominate unless iron vacancies are in significant excess,…
The elastic properties of the $B_1$-structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theory. The linear response results of elastic constants are in…
The effect of pressure on the structural, elastic and electronic properties of the intermetallic compound MgCu with a CsCl-type structure have been investigated using ab-initio technique. The optical properties have been studied under…
The metallurgy and materials communities have long known and exploited fundamental links between chemical and structural ordering in metallic solids and their mechanical properties. The highest reported strength achievable through the…
High strength steels are susceptible to H-induced failure, which is typically caused by the presence of diffusible H in the microstructure. The diffusivity of H in austenitic steels with fcc crystal structure is slow. The austenitic steels…
Differentiating structural evolution from structural development or formation opens many avenues of research. The study particularly advances the chemical and physical sciences, material science, energy science, and chemical engineering. By…
Fe-Co alloys with induced tetragonal strain are promising materials for rare-earth-free permanent magnets. However, as ultrathin-film studies have shown, tetragonal Fe-Co structures tend to a rapid relaxation toward a cubic structure as the…
Steels, and in particular stainless steels, play a crucial role in the construction of large particle accelerators and high-energy physics experiments, of fusion reactors and their superconducting magnet structures. Such projects face…
The durability of passivable metals and alloys is often limited by the stability of the surface oxide film, the passive film, providing self-protection against corrosion in aggressive environments. Improving this stability requires to…
The iron carbide $Fe_3C$ is studied by the first-principle density functional theory. It is shown that the crystal structure with the carbon disposition in a prismatic environment has the lowest total energy and the highest energy of…
When H, the lightest, smallest and most abundant atom in the universe, makes its way into a high-strength alloy (>650 MPa), the material's load-bearing capacity is abruptly lost. This phenomenon, known as H embrittlement, was responsible…
The structural and electronic properties of Rutherfordium, the newest group IV B element, have been evaluated by first principles density functional theory in scalar relativistic formalism with and without spin-orbit coupling and compared…
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…