Related papers: The molybdenum-titanium phase diagram evaluated fr…
Molybdenum borides were studied theoretically using first-principles calculations, empirical total energy model and global optimization techniques to determine stable crystal structures. Our calculations reveal the structures of known Mo-B…
Electronic, structural and thermodynamic properties of the equiatomic alloy TiZr are calculated within the electron density functional theory and the Debye-Gruneisen model. The calculated values of the lattice parameters a and c/a agree…
On Titan, methane (CH4) and ethane (C2H6) are the dominant species found in the lakes and seas. In this study, we have combined laboratory work and modeling to refine the methane-ethane binary phase diagram at low temperatures and probe how…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
First-order phase transitions in solids are notoriously challenging to study. The combination of change in unit cell shape, long range of elastic distortion, and flow of latent heat leads to large energy barriers resulting in domain…
We use a tight-binding total energy method, with parameters determined from a fit to first-principles calculations, to examine the newly discovered gamma phase of titanium. Our parameters were adjusted to accurately describe the alpha…
Titanium dioxide, TiO$_2$, has multiple applications in catalysis, energy conversion and memristive devices because of its electronic structure. Most of these applications utilize the naturally existing phases: rutile, anatase and brookite.…
A topological superconductor candidate $\beta$-RhPb$_2$ is predicted by using the first-principles electronic structure calculations. Our calculations show that there is a band inversion around the Fermi level at the Z point of Brillouin…
We investigate the stability of MnPb$_{2}$Bi$_{2}$Te$_{6}$ (MPBT), which is predicted to be a magnetic topological insulator (TI), using density functional theory calculations. Our analysis includes various measures such as enthalpies of…
The quasi-binary phase diagram lithium oxide - molybdenum(VI) oxide was investigated by differential scanning calorimetry and X-ray diffraction. The four intermediate phases Li4MoO5, Li2MoO4, Li4Mo5O17, and Li2Mo4O13 show incongruent…
The Li-Sn binary system has been the focus of extensive research because it features Li-rich alloys with potential applications as battery anodes. Our present re-examination of the binary system with a combination of machine learning and ab…
Strontium titanate is a classic quantum paraelectric oxide material that has been widely studied in bulk and thin films. It exhibits a well-known cubic-to-tetragonal antiferrodistortive phase transition at 105 K, characterized by the…
We use Monte Carlo simulations to investigate the thermodynamical behaviour of aggregates consisting of few superparamagnetic particles in a colloidal suspension. The potential energy surface of this classical two-level system with a stable…
There have existed for a long time a paradigm that TiO phases at ambient conditions are stable only if structural vacancies are available. Using an evolutionary algorithm, we perform an ab initio search of possible zero-temperature…
Additive manufacturing of Ti-6Al-4V alloy via laser powder-bed fusion leads to non-equilibrium $\alpha'$ martensitic microstructures, with high strength but poor ductility and toughness. These properties may be modified by heat treatments,…
Titanium alloys are promising candidates for orthopedic implants due to their mechanical resilience and biocompatibility. Current titanium alloys in orthopedic implants still suffer from low wear and corrosion resistance. Here, we present a…
Simple classical thermodynamic approach to the general description of metastable states is presented. It makes possible to calculate the explicit dependence of the Gibbs free energy on temperature, to calculate the heat capacity, the…
In this paper we apply the exact solution of the sine-Gordon model to describe thermodynamic properties of the soliton liquid in the incommensurate phase of the double-layer quantum Hall systems. In this way we include thermal fluctuations…
In the search for MgB2-like phonon-mediated superconductors we have carried out a systematic density functional theory study of the Ca-B system, isoelectronic to Mg-B, at ambient and gigapascal pressures. A remarkable variety of candidate…
By means of first-principles calculations, we studied stable lattice structures and estimated superconducting transition temperature of CaSi$_2$ at high pressure. Our simulation showed stability of the AlB$_2$ structure in a pressure range…