相关论文: Anharmonicity-induced isostructural phase transiti…
The structural phase behaviors of pure zirconium metal under compressions up to $160$ GPa at room temperature are investigated from the perspective of ensemble theory where the partition function is solved by our recently proposed method…
It is argued that the article by O.Bannon et al. ; High pressure stability of beta-Zr: no evidence for isostructural phase transitions, published recently -July 2021 - in High Pressure Research has no experimental foundation and the…
In situ high-pressure energy dispersive x-ray diffraction experiments on polycrystalline powder TiN with NaCl-type structure have been conducted with the pressure up to 30.1 GPa by using the diamond anvil cell instrument with synchrotron…
In order to probe the mechanism of solid-solid phase transformations, we have applied ultrafast shock wave compression (120 picosecond duration) and ultrashort (130 femtosecond) x-ray diffraction at the Linac Coherent Light Source (LCLS) to…
We apply a general first-principles approach to derive the phase diagram of metallic Lithium at ambient pressure between 0 and 350 K, including identification of candidate phases. We use ab initio random structure searching (AIRSS) to…
Diffusion is the underlying mechanism for many complicated materials phenomena, and understanding it is basic to the discovery of novel materials with desired physical and mechanical properties. Certain groups of solid phases, such as the…
We investigate the evolution of structure in the zirconium isotopes where one of the most complex situations encountered in nuclear physics occurs. We demonstrate the role of two concurrent types of quantum phase transitions, sharing a…
The crystal structure of CeN was investigated up to pressures of 82 GPa, using diamond anvil cell powder X-ray diffraction in two experiments with He and Si-oil as the pressure transmitting media. In contrast to previous reports, we do not…
The traditional picture of solid-solid phase transformations assumes an ordered parent phase transforms into an ordered daughter phase via a single unique pathway. Zirconium and its prototypical phase transition from hexagonal close-packed…
Layered transition-metal compounds with controllable magnetic behaviors provide many fascinating opportunities for the fabrication of high-performance magneto-electric and spintronic devices. The tuning of their electronic and magnetic…
We have studied the high-pressure iron bcc to hcp phase transition by simultaneous X-ray Magnetic Circular Dichroism (XMCD) and X-ray Absorption Spectroscopy (XAS) with an X-ray dispersive spectrometer. The combination of the two techniques…
Zarechnaya et al. claimed an isostructural transformation in gamma-B28 at about 40 GPa; below which the phase is more compressible (B0=227 GPa) and above which less compressible (B0=281 GPa) than in previous experiments or theory. Here we…
Under high pressure conditions, Zr undergoes a phase transformation from its ambient equilibrium hexagonal close packed $\alpha$ phase to hexagonal $\omega$ phase. Upon returning to ambient conditions, the material displays hysteretic…
The structural evolution of two selected compositions of Yttria-Stabilized Zirconia (YSZ), with 3mol% (3YSZ) and 8mol% (8YSZ) of Y2O3, have been investigated under pressure using in-situ synchrotron X-ray diffraction (XRD) and Raman…
In piezoelectric ceramics the changes in the phase stabilities versus stress and temperature in the vicinity of the phase boundary play a central role. The present study was dedicated to the classical piezoelectric, lead-zirconate-titanate…
Tb2Ti2O7, a pyrochlore system, has garnered significant interest due to its intriguing structural and physical properties and their dependence on external physical parameters. In this study, utilizing high-brilliance synchrotron X-ray…
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…
Phase stability of various phases of MX (M = Ti, Zr; X = C, N) at equilibrium and under pressure is examined based on first-principles calculations of the electronic and phonon structures. The results reveal that all B1 (NaCl-type) MX…
We studied the crystal structure of TiOCl up to pressures of $p$=25~GPa at room temperature by x-ray powder diffraction measurements. Two pressure-induced structural phase transitions are observed: At $p_{c1}$$\approx$15~GPa emerges an…
The prototypical $\alpha\to\omega$ phase transition in zirconium is an ideal test-bed for our understanding of polymorphism under extreme loading conditions. After half a century of study, a consensus had emerged that the transition is…