First-principles study of structural and electronic properties of multiferroic oxide Mn_(3)TeO_(6) under high pressure

Mn_(3)TeO_(6)(MTO) has been experimentally found to adopt a P2_(1)/In structure under high pressure,which exhibits a significantly smaller band gap compared to the atmospheric R3 phase.In this study,we systematically investigate the magnetism,structural phase transition,and electronic properties of MTO under high pressure through first-principles calculations.Both R3 and P2_(1)/n phases of MTO are antiferromagnetic at zero temperature.The R3 phase transforms to the P2_(1)/n phase at 7.5 8 GPa,accompanied by a considerable volume collapse of about 6.47%.Employing the accurate method that combines DFT+U/and GW,the calculated band gap of R3 phase at zero pressure is very close to the experimental values,while that of the P2_(1)/n phase is significantly overestimated.The main reason for this difference is that the experimental study incorrectly used the Kubelka-Munk plot for the indirect band gap to obtain the band gap of the P2_(1)/n phase instead of the Kubelka-Munk plot for the direct band gap.Furthermore,our study reveals that the transition from the R3 phase to the P2_(1)/n phase is accompanied by a slight reduction in the band gap.

Effect of Gd on neutron absorption properties and electrochemical corrosion behavior of Zr-Gd alloy in boiling concentrated HNO3

A Zr-Gd alloy with neutron poisoning properties and resistance to boiling concentrated HNO3 corrosion was developed based on a corrosion-resistant Zr-702 alloy to meet the demand for neutron shielding in the closed-loop treatment of spent fuel and the nuclear chemical industry.In this study,1 wt.%,3 wt.%,5 wt.%,7 wt.%,and 9 wt.%Zr-Gd alloys were designed and fabricated with Zr-702 as the control element.The electrochemical behavior of the Zr-Gd alloys in boiling concentrated HNO3 was investigated,and the neutron shielding effect on plate thickness and Gd content was simulated.The experimental results demonstrate that the corrosion resistance of the alloy decreased slightly before~7-9 wt.%with increasing Gd content;this is the inflection point of its corrosion resistance.The alloy uniformly dissolved the Gd content that could not be dissolved in the Zr lattice,resulting in numerous micropores on the passivation coating,which deteriorated and accelerated the corrosion rate.The MCNP simulation demonstrated that when the Gd content was increased to 5 wt.%,a 2-mm-thick plate can shield 99.9%neutrons;an alloy with a Gd content≥7 wt.%required only a 1-mm-thick plate,thereby showing that the addition of Gd provides an excellent neutron poisoning effect.Thus,the corrosion resistance and neutron shielding performance of the Zr-Gd alloy can meet the harsh service requirements of the nuclear industry.