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Register a new user$alpha$-$beta$ phase transition of zirconium predicted by on-the-fly machine-learned force field
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The accurate prediction of solid-solid structural phase transitions at finite temperature is a challenging task, since the dynamics is so slow that direct simulations of the phase transitions by first-principles (FP) methods are typically not possible. Here, we study the $alpha$-$beta$ phase transition of Zr at ambient pressure by means of on-the-fly machine-learned force fields. These are automatically generated during FP molecular dynamics (MD) simulations without the need of human intervention, while retaining almost FP accuracy. Our MD simulations successfully reproduce the first-order displacive nature of the phase transition, which is manifested by an abrupt jump of the volume and a cooperative displacement of atoms at the phase transition temperature. The phase transition is further identified by the simulated x-ray powder diffraction, and the predicted phase transition temperature is in reasonable agreement with experiment. Furthermore, we show that using a singular value decomposition and pseudo inversion of the design matrix generally improves the machine-learned force field compared to the usual inversion of the squared matrix in the regularized Bayesian regression.
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We present an approach to generate machine-learned force fields (MLFF) with beyond density functional theory (DFT) accuracy. Our approach combines on-the-fly active learning and $Delta$-machine learning in order to generate an MLFF for zirconia based on the random phase approximation (RPA). Specifically, an MLFF trained on-the-fly during DFT based molecular dynamics simulations is corrected by another MLFF that is trained on the differences between RPA and DFT calculated energies, forces and stress tensors. Thanks to the relatively smooth nature of the differences, the expensive RPA calculations are performed only on a small number of representative structures of small unit cells. These structures are determined by a singular value decomposition rank compression of the kernel matrix with low spatial resolution. This dramatically reduces the computational cost and allows us to generate an MLFF fully capable of reproducing high-level quantum-mechanical calculations beyond DFT. We carefully validate our approach and demonstrate its success in studying the phase transitions of zirconia.
The magnetic-field-temperature phase diagram of solid oxygen is investigated by the adiabatic magnetocaloric effect (MCE) measurement with pulsed magnetic fields. Relatively large temperature decrease with hysteresis is observed at just below the $beta$-$gamma$ and $alpha$-$beta$ phase transition temperatures owing to the field-induced transitions. The magnetic field dependences of these phase boundaries are obtained as $T_mathrm{betagamma}(H)=43.8-1.55times10^{-3}H^2$ K and $T_mathrm{alphabeta}(H)=23.9-0.73times10^{-3}H^2$ K. The magnetic Clausius-Clapeyron equation quantitatively explains the $H$ dependence of $T_mathrm{betagamma}$, meanwhile, does not $T_mathrm{alphabeta}$. The MCE curve at $T_mathrm{betagamma}$ is of typical first-order, while the curve at $T_mathrm{alphabeta}$ seems to have both characteristics of first- and second-order transitions. We discuss the order of the $alpha$-$beta$ phase transition and propose possible reasons for the unusual behavior.
Phase stabilities of Hf-Si-O and Zr-Si-O have been studied with first-principles and thermodynamic modeling. From the obtained thermodynamic descriptions, phase diagrams pertinent to thin film processing were calculated. We found that the relative stability of the metal silicates with respect to their binary oxides plays a critical role in silicide formation. It was observed that both the HfO$_2$/Si and ZrO$_2$/Si interfaces are stable in a wide temperature range and silicide may form at low temperatures, partially at the HfO$_2$/Si interface.
The transformation between the metallic ($beta$) and semi-conducting ($alpha$) allotropes of tin is still not well understood. The phase transition temperature stated in the literature, 286.2 K, seems to be inconsistent with recent calorimetric measurements. In this paper, this intriguing aspect has been explored in Sn and Sn-Cu (alloyed 0.5% Cu by weight) using temperature resolved synchrotron x-ray diffraction measurements performed at the Indus-2 facility. Additionally, the $alpha rightleftharpoons beta$ Sn transition has been recorded using in-situ heating/cooling experiments in a scanning electron microscope. Based on these measurements, a protocol has been suggested to reduce the formation of $alpha$-Sn in potentially susceptible systems. This will be useful in experiments like TIN.TIN (The INdia-based TIN detector), which proposes to employ ~100 - 1000 kg of superconducting tin-based detectors to search for neutrinoless double beta decay in the isotope $^{124}$Sn.
We show that epitaxial (001) thin films of multiferroic bismuth ferrite BiFeO3 are monoclinic at room temperature instead of tetragonal or Rhombohedral as reported earlier . We report a orthorhombic order-disorder beta-phase between 820C and 950C contrary to the earlier report. The transition sequence monoclinic-orthorhombic phase in (001)BiFeO3 thin film (rhombohedral-orthorhombic transition in single crystal) resembles that of BaTiO3 or PbSc1/2Ta1/2O3. The transition to the cubic $gamma$-phase causes an abrupt collapse of the bandgap toward zero (insulator-metal transition) at the orthorhombic-cubic beta-gamma transition around 950C. This transition is similar to the metal-insulator transition in Ba0.6K0.4BiO3.
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