Related papers: Evaluation and thermodynamic optimization of phase…
Lithium niobate-tantalate mixtures have garnered considerable interest for their ability to merge the desirable properties of both end members, enabling diverse high-value applications, such as high-performance faradaic capacitors,…
The phase diagram of the system LiF-LuF3 has been revised using thermal analysis. Specific heat capacity and enthalpy of phase transition and fusion were measured by differential scanning calorimetry for all compounds belonging to the…
A thermodynamic optimization of the LiF-YF3 binary phase diagram was performed by fitting the Gibbs energy functions to experimental data that were taken from the literature, as well as from own thermoanalytic measurements (DTA and DSC) on…
$\alpha$-Li$_3$PS$_4$ is a promising solid-state electrolyte with the highest ionic conductivity among its polymorphs. However, its formation presents a thermodynamic paradox: the $\alpha$-phase is the equilibrium phase at high temperature…
The phase behavior and kinetic pathways of Li1+xV3O8 are investigated by means of density functional theory (DFT) and a cluster expansion (CE) methodology that approximates the system Hamiltonian in order to identify the lowest energy…
Lithium doped sodium niobate is an ecofriendly piezoelectric material that exhibits a variety of structural phase transitions with composition and temperature. We have investigated the phase stabilities of an important composition…
The investigation of the structural phase transition in the vicinity of the Curie temperature $T_c$ of LiNb$_{1-x}$Ta$_x$O$_3$ crystals is motivated by the expected combination of advantageous high-temperature properties of LiNbO$_3$ and…
This paper presents the first thermodynamic assessment of binary and pseudo-binary phase diagrams in the Ba--La--S and Ga--La--S systems by means of the CALPHAD method. Experimental phase diagram equilibrium data and thermodynamic…
We show that one can employ well-established numerical continuation methods to efficiently calculate the phase diagram for thermodynamic systems. In particular, this involves the determination of lines of phase coexistence related to first…
Formation of phases during the solid state synthesis of the barium-modified NBT solid solutions, with substitutions of zirconium and tin ions for titanium are investigated. The synthesis is a multi-step process which is accompanied by the…
Examining phase stabilities and phase equilibria in strongly correlated materials asks for a next level in the many-body extensions to the local-density approximation (LDA) beyond mainly spectroscopic assessments. Here we put the…
The systems Nb$_2$O$_5$-Ta$_2$O$_5$ and Nb$_2$O$_5$-V$_2$O$_5$ were investigated using thermal analysis, X-ray powder diffraction and thermodynamic simulations. Solid solution formation is possible for both systems; furthermore, both…
Thermoelectric energy conversion - the exploitation of the Seebeck effect to convert waste heat into electricity - has attracted an increasing amount of research attention for energy harvesting technology. Niobium-doped strontium titanate…
The evaluation of phase stabilities of unstable elemental phases is a long-standing problem in the computational assessment of phase diagrams. Here we tackle this problem by explicitly calculating phase diagrams of intermetallic systems…
Lithium niobate and lithium tantalate are among the most widespread materials for nonlinear, integrated photonics. Mixed crystals with arbitrary Nb-Ta ratios provide a new degree of freedom to tune materials properties, such as the…
Carbon solubility in face-centered cubic Ni-W alloys and the phase diagram of C-Ni-W are investigated by means of first principle calculations and semi-grand canonical Monte Carlo simulations. With density functional theory (DFT) total…
We report high-resolution dilatometry studies on single crystals of the Shastry-Sutherland-lattice magnet NdB$_4$ supported by specific heat and magnetometry data. Our dilatometric studies evidence pronounced anomalies at the phase…
The binary phase diagram CaF$_2$--SrF$_2$ was investigated by differential thermal analysis (DTA). Both substances exhibit unlimited mutual solubility with an azeotropic point showing a minimum melting temperature of…
A methodology to sample the isothermal-isobaric ensemble using Langevin dynamics is proposed, which combines novel features of geometric integrators for the equations of motion. By employing the Trotter expansion, the methodology generates…
Disordered rock-salt with Li-excess (DRX) cathode phases within the Li-Mn-Ti-O (LMTO) composition space have recently been extensively studied, as they promise to deliver exceptional energy density at low cost in Li-ion batteries. The…