Pressure effect of magnetic and electronic properties of Mn2PtGa Heusler alloy

First-principles calculations are performed to investigate pressure effects on structure, magnetism, martensitic phase transition and Curie temperatures of Mn₂PtGa Heusler alloy in framework of the density functional theory. It is shown that Mn₂PtGa prefer to crystallize in the inverse Heusler type structure. Besides, we predict an extraordinary occurrence of pressure induced metallic ferrimagnetism to half-metallic ferromagnetism transition in cubic phase of Mn₂PtGa alloy under hydrostatic pressure up to 43 GPa and the half-metallic ferromagnetism is found to be robust even the lattice further compression to 90 GPa. However, with the pressure up to 100 GPa, the spin-down gap starts to close and the half metallicity begin to disappear, while with the pressure increasing from 100 GPa to 300 GPa, the alloy returns to metallic characteristic. In addition, the energy difference between the austenitic and martensitic phases is found to increase with increasing pressure followed by a decrease when pressure reaches to 43 GPa, which implies a variation trend of martensitic phase transition temperature. Furthermore, Curie temperatures in both austenitic and martensitic phases are estimated under pressure by using the standard mean-field approximation which agrees well with the theoretical results in literature. The robustness of the half metallicity, magnetic transition and the high Curie temperature under pressure make Mn₂PtGa alloy a promising candidate for applications in spintronic devices.     

高压下碳纳米管的X射线衍射研究

 用同步辐射原位高压能散X射线衍射技术,对碳纳米管进行了结构和物性的研究,压力达50.7 GPa。在室温常压下,碳纳米管的结构和石墨的hcp结构相似,其(002)衍射线的面间距为d₀₀₂=0.340 4 nm,(100)衍射线的面间距为d₁₀₀=0.211 6 nm。从高压X射线衍射实验看到,当压力升到8 GPa以上时,(002)线变宽变弱,碳纳米管部分非晶化。而当压力从10 GPa或20 GPa卸压至零时,(002)线部分恢复。但当压力升高至最高压力50.7 GPa时,碳纳米管完全非晶化,而且这个非晶化相变是不可逆的。用Birch-Murnaghan方程拟合实验数据,得到体弹模量为K₀=(54.3±3.2)GPa（当K′₀=4.0时）。     

不同压制压力下NiFe2O4纳米固体的ESR研究

 以反滴共沉定法制备了NiFe₂O₄纳米微粉，并在不同压力下将其压制成纳成米固体，然后用XRD谱和ESR谱研究了NiFe₂O₄纳米固体结构和界百状态随压制压力的变化。实验结果表明，NiFe₂O₄纳米固体的结构在高压下没有明显的变化，但其ESR谱的共振线宽和g因子值随着压力升高均表示出先逐渐增大至最大值，然手缓慢下降的规律。这种变化可以归因于纳米固体内部界面离子间的磁相互作用在压力的下所发生和变化。这引起实验结果境示，对于NiFe₂O₄纳米固体而言，最佳的成型压力是4.5 GPa，在此压力下，NiFe₂O₄纳米粒子既可以被压制成致密的纳米固体，又能够保留下它们的纳米结构和纳米性质。     

Lattice dynamics of solid xenon under pressure

We use density-functional perturbation theory to obtain the phonon spectrum of fcc xenon under pressure. Thermodynamic properties obtained within the quasiharmonic approximation are in fair to good agreement with experiment at zero pressure. The transition pressure from the fcc to hcp phase is predicted to occur at 5 GPa. The fcc structure is found to be dynamically stable up to a pressure of 100 GPa, beyond which the phonon modes at the X and L symmetry points soften. We attribute the observed sluggish kinetics of the fcc-hcp transition to the small energy difference between the phases as well as to the high dynamical stability of the fcc phase.     

CdSe在高压下的电学性质及相变

 利用在金刚石压砧上集成的微电路,原位测量了CdSe多晶粉末在温度为300~450 K、压力达到23 GPa时电阻率随温度和压力的变化关系。实验结果表明：在加压过程中,电阻率在2.6 GPa压力时出现的异常改变,对应着CdSe从纤锌矿向岩盐矿结构的转变,而在6.0、9.8、17.0 GPa等压力处出现的电阻率异常,则是由CdSe中的电子结构的变化所引起的;在卸压过程中,只在约14.0和3.0 GPa压力下观察到了两个电阻率异常点。通过对电阻率随压力变化曲线的模拟,得出了CdSe高压相的带隙随压力的变化关系,据此预测CdSe金属化的压力应在70~100 GPa之间。变温实验结果表明,在实验的温度和压力范围内,CdSe的电阻率均随温度的增加而升高。     

Dependence of the annihilation pressure of ruby R-line fluorescence on the laser exciting wavelength

Abstract

Using solid argon as pressure medium, quasi-hydrostatic pressure was obtained at room temperature in the diamond cell up to 90 GPa. The mechanism of the disappearance of ruby R lines and the applicability of ruby pressure scale under quasi-hydrostatic pressure above 100 GPa was discussed. The deviation of every pressure measured at nine positions in the cell per mean pressure was less than 1.5% at pressure below 80 GPa.     

罗丹明101的高压荧光特性

 测定了粉末罗丹明101（Rhodamine 101）及其在溶剂（甲醇、乙醇、水的混合液）中的高压荧光光谱。结果表明，粉末样品和溶液样品在高压下的发光性质有很大的区别。对于粉末样品，随着压力的增加，Rhodamine 101的荧光强度下降很快，在大约8 GPa时荧光峰几乎消失；伴随着荧光强度的变化，荧光峰峰位发生了显著红移（8 GPa内红移了近100 nm）。对于溶液样品，其荧光强度随压力的增加降低较慢，到13 GPa时，强度约为常压的10%，荧光峰峰位红移较小（13 GPa内红移约50 nm）。在压力作用下，Rhodamine 101分子结构的变化和特殊的溶剂效应，分别是影响其在粉末状态和溶液中荧光性质的主要因素。     

Compressibility and polygonization of single-walled carbon nanotubes under hydrostatic pressure

Single-walled carbon nanotubes show linear elasticity under hydrostatic pressure up to 1.5 GPa at room temperature. The volume compressibility, measured by in situ synchrotron x-ray diffraction, has been determined to be 0.024 GPa (-1). Theoretical calculations suggest that single-walled carbon nanotubes are polygonized when they form bundles of hexagonal close-packed structure and the intertubular gap is smaller than the equilibrium spacing of graphite (002) (d = 3.35 A). It has also been determined that the deformation of the trigonal nanotube lattice under hydrostatic pressure is reversible up to 4 GPa, beyond which the nanotube lattice is destroyed.     

Simultaneous electrical and X-ray diffraction studies on neodymium metal to 152 GPa

Using designer diamond anvils and angle dispersive X-ray diffraction technique at a synchrotron source, we have performed simultaneous electrical and structural studies on neodymium metal to 152 GPa in a diamond anvil cell. Four-probe electrical resistance measurement shows a 38% decrease in the electrical resistivity, associated with the delocalization of the 4f-shell electrons, starting at 100 GPa up to a final pressure of 152 GPa. The continuous decrease in electrical resistivity is consistent with the observation of a gradual phase transition to α-U structure in this pressure range. The (1 1 1) diffraction peak of α-U structure first appears at 100 GPa and increases in intensity with increasing pressure to 152 GPa. This increase in intensity is attributed to an increasing volume fraction of α-U phase and an increase in structural y-parameter from 0.07 at 118 GPa to 0.095 at 152 GPa. In contrast to the abrupt pressure-induced f-electron transition seen in cerium and praseodymium, the continuous evolution of α-U structure and electrical resistivity in neodymium confirms the gradual nature of 4f delocalization process in this element.     

Lattice stabilities,mechanical and thermodynamic properties of Al_3Tm and Al_3Lu intermetallics under high pressure from first-principles calculations

The effects of high pressure on lattice stability, mechanical and thermodynamic properties of L1_2 structure Al_3Tm and Al_3Lu are studied by first-principles calculations within the VASP code. The phonon dispersion curves and density of phonon states are calculated by using the PHONONPY code. Our results agree well with the available experimental and theoretical values. The vibrational properties indicate that Al_3Tm and A_3Lu keep their dynamical stabilities in L1_2 structure up to 100 GPa. The elastic properties and Debye temperatures for Al_3Tm and Al_3 Lu increase with the increase of pressure. The mechanical anisotropic properties are discussed by using anisotropic indices AG, AU, AZ, and the threedimensional(3D) curved surface of Young's modulus. The calculated results show that Al_3Tm and Al_3Lu are both isotropic at 0 GPa and anisotropic under high pressure. In the present work, the sound velocities in different directions for Al_3Tm and Al_3Lu are also predicted under high pressure. We also calculate the thermodynamic properties and provide the relationships between thermal parameters and temperature/pressure. These results can provide theoretical support for further experimental work and industrial applications.     

Pressure study of monoclinic ReO2 up to 1.2 GPa using X‐ray absorption spectroscopy and X‐ray diffraction

The crystal and local atomic structure of monoclinic ReO₂ (α‐ReO₂) under hydrostatic pressure up to 1.2 GPa was investigated for the first time using both X‐ray absorption spectroscopy and high‐resolution synchrotron X‐ray powder diffraction and a home‐built B₄C anvil pressure cell developed for this purpose. Extended X‐ray absorption fine‐structure (EXAFS) data analysis at pressures from ambient up to 1.2 GPa indicates that there are two distinct Re—Re distances and a distorted ReO₆ octahedron in the α‐ReO₂ structure. X‐ray diffraction analysis at ambient pressure revealed an unambiguous solution for the crystal structure of the α‐phase, demonstrating a modulation of the Re—Re distances. The relatively small portion of the diffraction pattern accessed in the pressure‐dependent measurements does not allow for a detailed study of the crystal structure of α‐ReO₂ under pressure. Nonetheless, a shift and reduction in the (011) Bragg peak intensity between 0.4 and 1.2 GPa is observed, with correlation to a decrease in Re—Re distance modulation, as confirmed by EXAFS analysis in the same pressure range. This behavior reveals that α‐ReO₂ is a possible inner pressure gauge for future experiments up to 1.2 GPa.     

"点石成金?"--碳结构超高压物理力学

文章介绍了石墨和碳纳米管在超高压和／或纳米压痕下的层间sp^2-sp^3键转化、软硬相转换、纳米硬度等研究进展．通过量子力学和分子动力学建模分析研究，发现超高压下石墨和碳纳米管存在软相向硬相转变的双相机制，给出了超高压获取石墨和碳纳米管超硬相的条件．理论计算与实验结果吻合很好，并能合理地解释有关石墨和碳纳米管超高压实验中看似矛盾的各种实验现象．提出了碳结构超高压物理力学概念，可为超高压碳相关物质相变、物化性质调控提供理论方法．     

Anomalous behavior and phase transformation of α-GaOOH nanocrystals under static compression

The structural compression mechanism and compressibility of gallium oxyhydroxide, α-GaOOH, are investigated by in situ synchrotron radiation x-ray diffraction at pressures up to 31.0 GPa by using the diamond anvil cell technique. Theα-GaOOH sustains its orthorhombic structure when the pressure is lower than 23.8 GPa. The compression is anisotropic under hydrostatic conditions, with the a-axis being most compressible. The compression proceeds mainly by shrinkage of the void channels formed by the coordination GaO_3(OH)_3 octahedra of the crystal structure. Anomaly is found in the compression behavior to occur at 14.6GPa, which is concomitant with the equatorial distortion of the GaO_3(OH)_3 octahedra. A kink occurs at 14.6 GPa in the plot of finite strain f versus normalized stress F, indicating the change in the bulk compression behavior. The fittings of a second order Birch–Murnaghan equation of state to the P–V data in different pressure ranges result in the bulk moduli B_0= 199(1) GPa for P 14.6 GPa and B_0= 167(2) GPa for P 14.6 GPa. As the pressure is increased to about 25.8 GPa, a first-order phase transformation takes place, which is evidenced by the abrupt decrease in the unit cell volume and b and c lattice parameters.     

Resistance anomaly and structural disorder in NiSi2 under high pressure

Results of X-ray diffraction, electrical resistance, thermoelectric power measurements and electronic band structure calculations on NiSi₂ under high pressure are reported. The thermoelectric power (TEP) changes sign near 0.5 GPa (from +30 to −20 μV/K). As the pressure is increased, the value of TEP increases further in magnitude and near 7 GPa it becomes −50 μV/K. The pressure vs. resistance curve measured up to 30 GPa using diamond anvil (DAC)-based technique exhibits a broad hump near 12 GPa and exhibits hysteresis on pressure release. The ADXRD patterns up to 42 GPa show a gradual irreversible loss of long-range order in NiSi₂ with the diffraction lines progressively broadening under pressure. The FWHM of the diffraction lines show a rapid increase in the half-widths close to 0.5 GPa and also near 12 GPa. The computed band structure at a compression (without any disorder) corresponding to 12 GPa, exhibits an electronic topological transition (ETT). The rapid increase in disorder above 12 GPa implies that the ETT may be facilitating the structural disorder. It is suggested that the pressure drives the material through a region of entropic and energetic barriers and induces disorder in the material.     

NiO的高压结构和等温状态方程研究

 运用金刚石对顶砧（Diamond Anvil Cell,DAC）技术,以液氩作为传压介质,在最高压力为67 GPa的压力范围内对NiO进行了原位的同步辐射X射线衍射研究。在整个实验过程中,并未发现第一类结构相变,也没有发现T.Sasaki等预测的在60 GPa左右轴比c/a随压力的变化率而突然增大的现象,且此压力范围内NiO的结构畸变程度随压力的变化趋势相比以前的研究结果要平缓一些。用三阶的Brich-Murnaghan方程对实验数据进行拟合,得到的体弹模量及其对压力的一阶导数分别为B₀=195(4) GPa和B₀′=5.3(2)。     

斜锆石（ZrO2）高温高压相变的Raman光谱研究

 以Ar作压力介质，在0~23 GPa压力范围内，利用金刚石压腔装置（DAC）和激光加温技术，采用显微拉曼光谱进行原位测试，对处于准静水压力条件下的斜锆石开展高温高压相变研究。研究结果表明：室温下斜锆石ZrO₂于3.4 GPa时开始发生相变，到10.4 GPa时其明显转变成一个空间群为Pbca的斜方相。此新相随着压力升高，直到15.3 GPa，仍稳定存在。通过研究，首次获得了Pbca相的拉曼谱图。随后在15.3 GPa压力下进行了激光加温后淬火，结果发现，加热前的Pbca相又转变成了空间群为Pnam的PbCl₂结构类型的高压相，该相直到实验最高压力23 GPa仍稳定存在。     

氮化铝纳米线的高压同步辐射研究

利用金刚石对顶砧和同步辐射光源,对用电弧法制备的、具有纤锌矿结构的氮化铝(AlN)纳米线进行了最高压力达51.1 GPa的原位角散X射线衍射研究。结果表明:当压力上升至24.9 GPa时,纤锌矿结构的AlN纳米线开始向岩盐矿结构转变;当完全卸压后,最终的岩盐矿结构被保留下来;纤锌矿AlN纳米线的轴向比例c/a随压力增加而线性减小。AlN纳米线独特的线状结构决定了其区别于AlN微晶和AlN纳米晶的高压行为。     

金红石高温高压相变的Raman光谱特征

以Ar作压力介质,在准静水压力条件下,利用激光加热DAC技术和显微Raman光谱原位测试技术,在0～35 GPa压力范围开展金红石的高温高压相变研究。在室温条件下,金红石结构TiO₂于13.4 GPa开始转变成斜锆石相,于21 GPa时转变完全,并直到35 GPa时斜锆石相稳定存在。在压力分别为29.4和35.0 GPa时,用YAG激光器发出的波长为1.064 μm的红外激光束扫描加热样品,TiO₂斜锆石高压相转变成另一Pbca结构高压相。卸压时,Pbca相于26.3 GPa时转变成斜锆石相。斜锆石相转变成Pbca相需要加热才能发生,而卸压时却在较小的压力区间即迅速转变完全,两相转变压力边界在28 GPa左右。进一步卸压,斜锆石相直到11 GPa仍稳定,在7.6 GPa时斜锆石相与α-PbO2相两相共存,5 GPa时完全转变成α-PbO₂相,并直到常压该相以亚稳定态存在。     

铁磁形状记忆合金Mn2NiGa中应力诱发马氏体相的结构和磁性

采用金刚石对顶砧高压装置（DAC）和同步辐射X射线光源法,对Heusler类型的磁性形状记忆合金Mn₂NiGa的结构进行了原位高压X射线衍射测量,并对卸载后的受压样品进行了磁测量.实验观察到材料在室温下分别在0.77 GPa和20 GPa压力下发生了两次不可逆结构相变：马氏体相变和两种不同马氏体间的等结构相变.同时加压使马氏体结构中产生了大量的缺陷,造成了严重的晶格畸变,致使马氏体结构的矫顽力提高了近10倍,达到204 kA/m.结果发现,加压处理造成样品马氏体相饱和磁化强度的大幅度 关键词： 铁磁形状记忆合金 2NiGa')" href="#">Mn₂NiGa 高压 同步辐射     

Evolution of disorder in Zn(CN)2 at high pressure

Zinc cyanide is an interesting negative thermal expansion (NTE) material exhibiting cubic structure at ambient pressure and temperature. We have investigated the structural stability of zinc cyanide under high pressure up to 5.2 GPa by performing X-ray powder diffraction in a diamond anvil cell. Under very low pressure of about 0.6 GPa, the diffraction peaks drastically reduce in intensity, indicating possible onset of disorder in the structure. In this paper, its high pressure structural and compressibility behaviour, bulk modulus and the pressure derivative of bulk modulus are reported.