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Structure and vibration spectra of strontium and magnesium oxalates at high pressure 草酸锶和镁在高压下的结构和振动光谱
IF 2 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2021-01-02 DOI: 10.1080/08957959.2021.1891229
I. Batyrev, P. Cifligu, K. A. Pineda, S. Coleman, M. Pravica
ABSTRACT We report theoretical and experimental investigations on the structures of strontium and magnesium oxalates, and corresponding Raman spectra at high pressure. These systems have shown progress in the generation of CO2 and in the synthesis of energetic doped polymeric carbon monoxide after X-ray irradiation and simultaneous application of high pressure. Density functional perturbation theory (DFT) was used to calculate the zone center optical phonons in monoclinic and triclinic strontium oxalate, and the ambient triclinic phase of magnesium oxalate. Vibration modes were also determined in terms of atomic displacements for both compounds. The simulations were compared to experimental Raman spectra in an effort to elucidate the details of the phase transition between monoclinic and triclinic phases. Additional phonon dispersion calculations of the compounds were performed to gain better insight into the dynamic phase stability in strontium and magnesium oxalates under high pressure.
摘要我们报道了草酸锶和草酸镁结构的理论和实验研究,以及相应的高压拉曼光谱。这些系统在X射线照射和同时施加高压后,在CO2的产生和高能掺杂的聚合物一氧化碳的合成方面显示出进展。利用密度泛函微扰理论(DFT)计算了单斜和三斜草酸锶中的带心光学声子,以及草酸镁的环境三斜相。还根据两种化合物的原子位移确定了振动模式。将模拟结果与实验拉曼光谱进行比较,以阐明单斜相和三斜相之间相变的细节。对化合物进行了额外的声子色散计算,以更好地了解草酸锶和镁在高压下的动态相稳定性。
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引用次数: 0
Experimental and theoretical P-V-T equation of state for Os2B3 Os2B3的实验和理论P-V-T状态方程
IF 2 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2021-01-02 DOI: 10.1080/08957959.2020.1858821
Kaleb C. Burrage, Chia-Min Lin, Wei-Chih Chen, Cheng-Chien Chen, Y. Vohra
ABSTRACT Thermoelastic behavior of transition metal boride Os2B3 was studied under quasi-hydrostatic and isothermal conditions in a Paris-Edinburgh cell to 5.4 GPa and 1273 K. In-situ Energy Dispersive X-ray diffraction was used to determine interplanar spacings of the hexagonal crystal structure and the P-V-T data were fitted to a 3rd Order Birch–Murnaghan equation of state with a temperature modification to determine thermal elastic constants. The bulk modulus was shown to be K0  = 402 ± 21 GPa when the first pressure derivative was held to K0’ = 4.0 from the room temperature P-V curve. Under a quadratic fit , the thermal expansion coefficients were determined to be  K−1,  K−2, and  K. Density functional theory (DFT) with the quasi-harmonic approximation (QHA) were employed to study Os2B3, including its P-V-T curves, phonon spectra, bulk modulus, specific heat, thermal expansion, and the Grüneisen parameter. A good agreement between the first-principle theory and experimental observations was achieved, highlighting the success of the Armiento-Mattsson 2005 generalized gradient approximation functional employed in this study and QHA for describing thermodynamic properties of Os2B3.
摘要在Paris Edinburgh池中研究了过渡金属硼化物Os2B3在准静水压和等温条件下的热弹性行为 GPa和1273 K.使用原位能量分散X射线衍射来确定六方晶体结构的晶面间距,并将P-V-T数据拟合到三阶Birch–Murnaghan状态方程中,并对温度进行修改以确定热弹性常数。体积模量显示为K0 = 402 ± 21 当一阶压力导数保持为K0’时的GPa = 4.0。在二次拟合下,热膨胀系数被确定为 K−1, K−2,以及 K.采用密度泛函理论(DFT)和准谐波近似(QHA)研究了Os2B3,包括其P-V-T曲线、声子谱、体积模量、比热、热膨胀和Grüneisen参数。第一性原理理论和实验观测结果之间取得了良好的一致性,突出了本研究中使用的Armiento-Mattsson 2005广义梯度近似泛函和描述Os2B3热力学性质的QHA的成功。
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引用次数: 1
In situ electrical resistivity and viscosity measurements of iron alloys under pressure using synchrotron X-ray radiography 用同步加速器x射线照相法测量铁合金在压力下的电阻率和粘度
IF 2 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2020-12-28 DOI: 10.1080/08957959.2020.1865343
A. Pommier, K. Leinenweber, H. Pirotte, T. Yu, Y. Wang
ABSTRACT We have developed a new type of experimental setup utilizing a multi-anvil large volume press and designed for simultaneous measurements of structure-sensitive thermophysical properties (diffraction, electrical resistivity, viscosity). This multi-probe capability was tested on iron alloys at 2 GPa and up to 1750 K. Phase transitions as detected by X-ray diffraction patterns are clearly associated with changes in the electrical response of the samples. In Fe-S liquids, viscosity measurements in the molten state indicate an increase in viscosity with increasing the amount of alloying agent. A correlation between electrical resistivity and viscosity from our data and previous works is observed. This multi-probe measurement capability improves the detection of solid-state transformations and solid-melt transitions, relates structural and electrical properties of geomaterials, and allows constraining the mobility of melts using viscosity data. This new setup advances research about melt distribution and mobility at conditions relevant to planetary interiors.
摘要:我们开发了一种新型的实验装置,利用多砧大体积压力机,设计用于同时测量结构敏感的热物理性质(衍射、电阻率、粘度)。这种多探针能力在2GPa和高达1750K的铁合金上进行了测试。通过X射线衍射图检测到的相变显然与样品的电响应变化有关。在Fe-S液体中,熔融状态下的粘度测量表明,粘度随着合金剂量的增加而增加。从我们的数据和以前的工作中观察到电阻率和粘度之间的相关性。这种多探针测量能力提高了对固态转变和固态熔体转变的检测,关联了岩土材料的结构和电学性质,并允许使用粘度数据限制熔体的流动性。这一新装置推进了对行星内部相关条件下熔体分布和流动性的研究。
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引用次数: 4
Pressure calibration based on the ultrasonic measurement in multi-anvil apparatus 基于超声波测量的多砧装置压力标定
IF 2 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2020-12-26 DOI: 10.1080/08957959.2020.1863398
Wei Song, Qizhe Tang, Chang Su, Xiang Chen, Yonggang Liu
ABSTRACT Two ultrasonic measurement methods for pressure calibration to 4.4 GPa in a multi-anvil apparatus by measuring the travel times of longitudinal wave as a function of pressure are reported. The first method is to continuously calibrate pressure by combining the measured travel times of Z-cut quartz under hydrostatic pressure with the related equation of state and unit-cell parameters of quartz. The second method is fixed-point calibration, which is to calibrate the pressure by measuring the abrupt change of the longitudinal wave travel times since the samples, H2O, Hg and Bi used in this study will undergo pressure-induced phase transitions at room temperature. Experimental results of these two methods are in good agreement. The quartz pressure scale obtained from this study is expressed as P(GPa) = 28.7(1−t p/t p0). The two ultrasonic measurement methods might be complementary means for pressure calibration in situations where other probe method is not conveniently available.
摘要两种超声波测量方法用于压力校准至4.4 报道了在多砧装置中通过测量纵波传播时间作为压力函数的GPa。第一种方法是通过将Z形切割石英在静水压力下的测量行程时间与石英的相关状态方程和晶胞参数相结合来连续校准压力。第二种方法是定点校准,即通过测量纵波传播时间的突变来校准压力,因为本研究中使用的样品H2O、Hg和Bi在室温下会经历压力诱导的相变。这两种方法的实验结果吻合较好。从本研究中获得的石英压力标度表示为P(GPa) = 28.7(1−t p/t p0)。在其他探头方法不方便使用的情况下,这两种超声波测量方法可能是压力校准的补充方法。
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引用次数: 2
Preparation of SEM hydrogel samples using a high pressure water freeze fracture method 高压水冷冻断裂法制备SEM水凝胶样品
IF 2 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2020-12-26 DOI: 10.1080/08957959.2020.1863399
Hirofumi Satani, Masahiko Kuwata, Hirotaka Ishii, Toshifumi Inoue, A. Shimizu
ABSTRACT The preparation of SEM samples is a complex and time-consuming process. The present report describes the development of a simple and inexpensive high pressure water freeze fracture method for the preparation of SEM samples from hydrogels without using organic solvents. This method involves two key features. First, the sample and water are frozen with liquid nitrogen in a pressure-resistant container, and the sample is pressurized by volume expansion due to phase transition of the water around the sample as it freezes, which suppresses the growth of ice crystals due to the increase in viscosity of the water inside and around the sample. Second, a cross-section of the sample is prepared without the use of a knife. This method is expected to contribute significantly to biological and food science research.
SEM样品的制备是一个复杂而耗时的过程。本报告描述了一种简单且廉价的高压水冷冻断裂方法的开发,该方法用于在不使用有机溶剂的情况下从水凝胶制备SEM样品。这种方法包括两个关键特征。首先,样品和水在耐压容器中用液氮冷冻,并且样品在冷冻时由于样品周围的水的相变而通过体积膨胀来加压,这抑制了由于样品内部和周围的水粘度增加而导致的冰晶的生长。其次,在不使用刀具的情况下制备样品的横截面。这种方法有望对生物和食品科学研究做出重大贡献。
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引用次数: 4
Pressure tolerance of brine shrimp (Artemia) 咸虾(Artemia)的耐压性
IF 2 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2020-12-15 DOI: 10.1080/08957959.2020.1857377
R. Kitahara, H. Ueta, Uiko Tomiyasu, K. Egashira
ABSTRACT Life adapts to various environments, including high temperatures and high pressures. The brine shrimp Artemia was used to investigate the tolerance to hydrostatic pressure up to 750 bar. The swimming activity of Artemia nauplii (larval form) decreased as pressure increased, and the activity became null at 400 bar and above. Interestingly, at 300 bar and less, the swimming activity gradually recovered even under pressure within a short period of time. Up to 500 bar, the activity was reversibly recovered by reducing the pressure to 1 bar. These results could be explained by reversible responses of protein functions and membrane structures, as well as temporal adaptation of cell functions to pressure. The upper limit pressure at which the swimming activity was reversible or irreversible matched that for macromolecular synthesis (500 bar). Altogether, these results indicate that eukaryotes and prokaryotes can temporarily adapt to a high pressure of 500 bar and less.
生命适应各种环境,包括高温和高压。以卤虾蒿为研究对象,研究了其对高达750 bar静水压力的耐受性。随着压力的增加,幼虫的游动活性降低,在400 bar及以上时游动活性为零。有趣的是,在300 bar或更低的压力下,游泳活动在短时间内逐渐恢复。当压力达到500bar时,通过将压力降至1bar,活性可可逆恢复。这些结果可以解释为蛋白质功能和膜结构的可逆反应,以及细胞功能对压力的时间适应性。游泳活动可逆或不可逆的上限压力与大分子合成的上限压力(500bar)相匹配。总之,这些结果表明真核生物和原核生物可以暂时适应500巴或更低的高压。
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引用次数: 0
In situ formation of FePO4-II: a neutron diffraction study FePO4-II的原位形成:中子衍射研究
IF 2 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2020-12-08 DOI: 10.1080/08957959.2020.1853123
C. Wilson, C. Ridley, S. Macleod, C. Bull
ABSTRACT The structural transformation of FePO from the trigonal berlinite phase to the orthorhombic CrVO phase has been studied using neutron diffraction at high pressure and high-temperature. The berlinite structure was compressed to a pressure of 5.2(2) GPa and amorphisation observed. Upon annealing at temperatures above 798(28) K the high pressure FePO structure was observed to form. This lowers the formation temperature required to promote this phase over the amorphous phase by ∼100 K compared to previous reports. No other structured phases were observed during the formation process which implies that the CrVO structure is the most stable form at high pressures and is kinetically inhibited from forming at low temperatures.
利用中子衍射研究了FePO在高压高温条件下由三角形berlinite相向正交CrVO相的结构转变。在5.2(2)GPa的压力下,铍石结构被压缩,出现了非晶化现象。在798(28)K以上退火时,观察到形成了高压FePO结构。与之前的报道相比,这降低了促进该相超过非晶相所需的形成温度~ 100 K。在形成过程中没有观察到其他结构相,这意味着CrVO结构在高压下是最稳定的形式,在低温下受到动力学抑制。
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引用次数: 0
Clamp cells for high pressure neutron scattering at low temperatures and high magnetic fields at Heinz Maier-Leibnitz Zentrum (MLZ) Heinz-Maier-Leibnitz-Zentrum(MLZ)在低温和高磁场下用于高压中子散射的箝位电池
IF 2 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2020-11-11 DOI: 10.1080/08957959.2020.1841759
A. Eich, M. Hölzle, Y. Su, V. Hutanu, R. Georgii, L. Beddrich, A. Grzechnik
ABSTRACT We report on the feasibility of high pressure neutron scattering in clamp cells at various diffraction and spectroscopy beamlines in the Heinz Maier-Leibnitz Zentrum in Garching (Germany). The cells are compact in order to fit into the existing sample environment devices and to accommodate samples up to about 150 mm³ at pressures above 1 GPa.
本文报道了德国加兴Heinz Maier-Leibnitz中心在不同衍射和光谱光束线上钳形电池高压中子散射的可行性。电池结构紧凑,以适应现有的样品环境设备,并在高于1gpa的压力下容纳高达约150mm³的样品。
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引用次数: 1
Optimization of antioxidant activity and bioactive compounds extraction of winter savory leaves by high hydrostatic pressure 高静压提取冬香叶抗氧化活性及生物活性成分的优化
IF 2 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2020-10-01 DOI: 10.1080/08957959.2020.1830079
S. A. Moreira, M. Pintado, J. Saraiva
ABSTRACT Winter savory is often used in traditional medicine, having several recognized biological properties. This study aimed to evaluate the effect of high pressure-assisted extraction (HPE) and its optimization by response surface methodology to obtain winter savory extracts with a high content of bioactive compounds and high antioxidant activity (the effect of extraction pressure, extraction time, and ethanol concentration were investigated). Results showed that data could be well fitted to second-order polynomial mathematical models for total phenolics, total flavonoids, chlorophylls, carotenoids, and extraction yield, as well as for antioxidant activity. The models predicted optimal conditions ranging 200–500 MPa, extraction time 1–20 min, and ethanol concentration 0–70% (v,v). In comparison with extraction at atmospheric pressure, HPE showed to be more efficient, allowing obtaining an increase of about 40% for all compounds, and an increase of 29, 48, and 70% for antioxidant activity by FRAP, DPPH and ABTS assays, respectively. GRAPHICAL ABSTRACT
摘要冬香通常用于传统医学,具有一些公认的生物学特性。本研究旨在评估高压辅助提取(HPE)的效果,并通过响应面法对其进行优化,以获得具有高含量生物活性化合物和高抗氧化活性的冬味提取物(研究了提取压力、提取时间和乙醇浓度的影响)。结果表明,数据可以很好地拟合总酚、总黄酮、叶绿素、类胡萝卜素、提取率以及抗氧化活性的二阶多项式数学模型。模型预测的最佳条件范围为200–500 MPa,萃取时间1–20 min,乙醇浓度为0–70%(v,v)。与大气压下的提取相比,HPE显示出更有效,通过FRAP、DPPH和ABTS测定,所有化合物的抗氧化活性分别提高了约40%,抗氧化活性分别增加了29%、48%和70%。图形摘要
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引用次数: 5
In situ formation of coestite under hydrothermal conditions 水热条件下柯石的原位形成
IF 2 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2020-10-01 DOI: 10.1080/08957959.2020.1830080
M. Wilding, C. Ridley, C. Bull, J. Parise
ABSTRACT We present the in situ neutron diffraction data of a water and silica mixture at high pressure and temperature. We show initially the formation of ice VI at 1.5 GPa at 290 K in the presence of crystalline SiO2, upon heating we observe its melting at ∼400 K. Upon further warming to 1200 K, we observe melting of the crystalline silica. Upon cooling to 290 K and recovery to ambient pressure, we obtain a mixture of silica in the coesite structure and liquid water. These results have implications for the phase diagram of the coesite–water solidus and hence the behaviour of fluids at mantle conditions.
本文报道了高压和高温下水和二氧化硅混合物的原位中子衍射数据。我们发现,在290 K、1.5 GPa的温度下,在结晶SiO2的存在下,最初形成了冰VI,加热后,我们观察到它在400 K的温度下融化。当进一步加热到1200 K时,我们观察到结晶二氧化硅的熔化。当冷却到290 K并恢复到环境压力时,我们得到了硅土结构和液态水的混合物。这些结果对粘土矿-水固体的相图以及地幔条件下流体的行为具有启示意义。
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引用次数: 0
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High Pressure Research
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