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Register a new userAnharmonicity changes the solid solubility of an alloy at high temperatures
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We have developed a method to accurately and efficiently determine the vibrational free energy as a function of temperature and volume for substitutional alloys from first principles. Taking Ti$_{1-x}$Al$_x$N alloy as a model system, we calculate the isostructural phase diagram by finding the global minimum of the free energy, corresponding to the true equilibrium state of the system. We demonstrate that the anharmonic contribution and temperature dependence of the mixing enthalpy have a decisive impact on the calculated phase diagram of a Ti$_{1-x}$Al$_x$N alloy, lowering the maximum temperature for the miscibility gap from 6560 K to 2860 K. Our local chemical composition measurements on thermally aged Ti$_{0.5}$Al$_{0.5}$N alloys agree with the calculated phase diagram.
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We study the effect of temperature up to 1000K on the structure of dense molecular para-hydrogen and ortho-deuterium, using the path-integral Monte Carlo method. We find a structural phase transition from orientationally disordered hexagonal close packed (hcp) to an orthorhombic structure of Cmca symmetry before melting. The transition is basically induced by thermal fluctuations, but quantum fluctuations of protons (deuterons) are important in determining the transition temperature through effectively hardening the intermolecular interaction. We estimate the phase line between hcp and Cmca phases as well as the melting line of the Cmca solid.
Solid solubility (SS) is one of the most important features of alloys, which is usually difficult to be largely tuned in the entire alloy concentrations by external approaches. Some alloys that were supposed to have promising physical properties could turn out to be much less useful because of their poor SS, e.g., the case for monolayer BNC [(BN)1-x(C2)x] alloys. Until now, an effective approach on significantly enhancing SS of (BN)1-x(C2)x in the entire x is still lacking. In this article, a novel mechanism of selective orbital coupling between high energy wrong-bond states and surface states mediated by the specific substrate has been proposed to stabilize the wrong-bonds and in turn significantly enhance the SS of (BN)1-x(C2)x alloys. Surprisingly, we demonstrate that five ordered alloys, exhibiting variable direct quasi-particle bandgaps from 1.35 to 3.99 eV, can spontaneously be formed at different x when (BN)1-x(C2)x is grown on hcp-phase Cr. Interestingly, the optical transitions around the band edges in these ordered alloys, accompanied by largely tunable exciton binding energies of ~1 eV at different x, are significantly strong due to their unique band structures. Importantly, the disordered (BN)1-x(C2)x alloys, exhibiting fully tunable bandgaps from 0 to ~6 eV in the entire x, can be formed on Cr substrate at the miscibility temperature of ~1200 K, which is greatly reduced compared to that of 4500~5600 K in free-standing form or on other substrates. Our discovery not only may resolve the long-standing SS problem of BNC alloys, but also could significantly extend the applications of BNC alloys for various optoelectronic applications.
Ion conducting materials are critical components of batteries, fuel cells, and devices such as memristive switches. Analytical tools are therefore sought that allow the behavior of ions in solids to be monitored and analyzed with high spatial resolution and in real time. In principle, inelastic tunneling spectroscopy offers these capabilities. However, as its spectral resolution is limited by thermal softening of the Fermi-Dirac distribution, tunneling spectroscopy is usually constrained to cryogenic temperatures. This constraint would seem to render tunneling spectroscopy useless for studying ions in motion. We report here the first inelastic tunneling spectroscopy studies above room temperature. For these measurements, we have developed high-temperature-stable tunnel junctions that incorporate within the tunnel barrier ultrathin layers for efficient proton conduction. By analyzing the vibrational modes of O-H bonds in BaZrO3-based heterostructures, we demonstrate the detection of protons with a spectral resolution of 20 meV at 400 K (FWHM). Overturning the hitherto existing prediction for the spectral resolution limit of 186 meV (5.4 kBT at 400 K), this resolution enables high-temperature tunneling spectroscopy of ion conductors. With these advances, inelastic tunneling spectroscopy constitutes a novel, valuable analytical tool for solid-state ionics.
The existed theories and methods for calculating interfacial thermal conductance of solid-solid interface lead to diverse values that deviate from experimental measurements. In this letter, We propose a model to estimate the ITC at high temperature without comprehensive calculations, where the interface between two dissimilar solids can be treated as an amorphous thin layer and the coordination number density across interface becomes a key parameter. Our model predicts that the ITCs of various interfaces at 300K are in a narrow range: 10$^{7}$W m$^{-2}$K$^{-1}$ $sim $10$^{9}$ W m$^{-2}$ K$^{-1}$, which is in good agreement with the experimental measurement.
Hydrogen is the most abundant element in the universe, and its properties under conditions of high temperature and pressure are crucial to understand the interior of of large gaseous planets and other astrophysical bodies. At ultra high pressures solid hydrogen has been predicted to transform into a quantum fluid, because of its high zero point motion. Here we report first principles two phase coexistence and Z method determinations of the melting line of solid hydrogen in a pressure range spanning from 30 to 600 GPa. Our results suggest that the melting line of solid hydrogen, as derived from classical molecular dynamics simulations, reaches a minimum of 367 K at about 430 GPa, at higher pressures the melting line of the atomics Cs IV phase regain a positive slope. In view of the possible importance of quantum effects in hydrogen at such low temperatures, we also determined the melting temperature of the atomic CsIV phase at pressures of 400, 500, 600 GPa, employing Feynman path integral simulations. These result in a downward shift of the classical melting line by about 100 K, and hint at a possible secondary maximum in the melting line in the region between 500 and 600 GPa, testifying to the importance of quantum effects in this system. Combined, our results imply that the stability field of the zero temperature quantum liquid phase, if it exists at all, would only occur at higher pressures than previously thought.
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