相关论文: Ab initio Phase Diagram of Ta2O5
Recently, Pei et al. (arXiv2105.13250) reported that ambient pressure ${\beta}$-MoB$_2$ exhibits a phase transition to ${\alpha}$-MoB$_2$ (space group: $P6/mmm$) at pressure P~70 GPa and this high-pressure phase is a high-temperature…
We performed X-ray diffraction and electrical resistivity measurement up to pressures of 5 GPa and the first-principles calculations utilizing experimental structural parameters to investigate the pressure-induced topological phase…
Metastable self-organized electronic states in quantum materials are of fundamental importance, displaying emergent dynamical properties that may be used in new generations of sensors and memory devices. Such states are typically formed…
$\alpha$-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…
Phase transitions in metastable $\alpha$-, $\kappa(\epsilon)$-, and $\gamma$-Ga$_2$O$_3$ films to thermodynamically stable $\beta$-Ga$_2$O$_3$ during annealing in air, N$_2$, and vacuum have been systematically investigated via in-situ…
First-principles simulations have been performed to investigate the phase stability of tantalum metal under high pressure and high temperature (HPHT). We searched its low-energy structures globally using our developed multi-algorithm…
We present a comprehensive study of synthesis, structure analysis, transport and thermodynamic properties of the C14 Laves phase Ta(Fe1-xVx)2. Our measurements confirm the appearance of spin-density wave (SDW) order within a dome-like…
Vanadium pentoxide (V2O5), the most stable member of vanadium oxide family, exhibits interesting semiconductor to metal transition in the temperature range of 530-560 K. The metallic behavior originates because of the reduction of V2O5…
The evolution of topology of the B-B2O3 phase diagram has been studied at pressures up to 24 GPa using models of phenomenological thermodynamics with interaction parameters derived from experimental data on phase equilibria at high…
The search for high-temperature superconductors in hydrides under high pressure has always been a research hotspot. Hydrogen-based superconductors offer an avenue to achieve the long-sought goal of superconductivity at room temperature. We…
The design of next generation \beta-type titanium implants requires detailed knowledge of the relevant stable and metastable phases at temperatures where metallurgical heat treatments can be performed. Recently, a standard specification for…
Lead-free (K0.48Na0.48Li0.04)(Nb1-xTax)O3 (KNLNT-x) ceramics were synthesized to study the effects of Li and Ta substitution on phase transition behavior, microstructure, and ferroelectric, dielectric, and piezoelectric properties. X-ray…
Polymorphic phases and collective phenomena - such as charge density waves (CDWs) - in transition metal dichalcogenides (TMDs) dictate the physical and electronic properties of the material. Most TMDs naturally occur in a single given…
Several experiments conducted over decades have revealed that the perovskite-structured BaCeO3 goes through a series of temperature-induced structural phase transitions. However, it has been frequently observed that the number of phases and…
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,…
This study investigates various phase transitions, including those of 2nd, 1st, and 0th order, in a holographic p-wave superfluid model incorporating 4th- and 6th-order nonlinear terms with coefficients $\lambda$ and $\tau$. We demonstrate…
High temperature powder neutron diffraction experiments have been conducted around the reported beta-gamma, insulator-metal phase transition (~ 930 C) in BiFeO3. The results demonstrate that while a small volume contraction is observed at…
On cooling through a temperature $T_S$ of around 324 K, Ta$_2$NiSe$_5$ undergoes a transition from a semimetallic state to one with a gapped electronic spectrum which is suspected to be an excitonic insulator. However, at this transition…
High-temperature and high-pressure experiments were conducted on columbite-type ZnNb2O6, reaching temperatures up to 873 K at ambient pressure and pressures up to 30 GPa at ambient temperature, respectively. Through systematic analysis…
The heterointerfaces at complex oxides have emerged as a promising platform for discovering novel physical phenomena and advancing integrated sensing, storage, and computing technologies. Nevertheless, achieving precise control over a…