六角相B-C-N化合物的高压相变研究

采用原位高压同步辐射能散X射线衍射和金刚石压砧技术,实验研究了新型超硬材料六角相B0.47C0.23N0.30的高压相变及物理特性,压力范围为1.4～30 GPa.实验结果表明,六角相B..47C0.23N0.30在14.9 GPa压力下发生了相变,形成的新相为六方纤锌矿结构.计算得到了具有六方纤锌矿结构的B0.47C...     

Prediction of Pressure-Induced Structural Transition and Mechanical Properties of Mg Y from First-Principles Calculations

Using the particle swarm optimization algorithm on crystal structure prediction,we first predict that Mg Y alloy undergoes a first-order phase transition from Cs Cl phase to P4/NMM phase at about 55 GPa with a small volume collapse of 2.63%.The dynamical stability of P4/NMM phase at 55 GPa is evaluated by the phonon spectrum calculation and the electronic structure is discussed.The elastic constants are calculated,after which the bulk moduli,shear moduli,Young's modui,and Debye temperature are derived.The brittleness/ductile behavior,and anisotropy of two phases under pressure are discussed in details.Our results show that external pressure can change the brittle behavior to ductile at10 GPa for Cs Cl phase and improve the ductility of Mg Y alloy.As pressure increases,the elastic anisotropy in shear of Cs Cl phase decreases,while that of P4/NMM phase remains nearly constant.The elastic anisotropic constructions of the directional dependences of reciprocals of bulk modulus and Young's modulus are also calculated and discussed.     

常温高压下石膏在水中溶解及相变现象的研究

 研究常温下200~1 100 MPa压力范围内石膏的Raman光谱,原位观测了随压力升高,石膏在水中的溶解现象,其过程中伴随着石膏的相变。结果表明：压力小于407 MPa时,石膏的形态无明显变化;随着压力的升高,石膏开始溶解,溶解至一定程度,石膏发生了向半水石膏转化的相变;相变完成后,半水石膏继续溶解至消失。石膏这一溶解相变过程表明在地球内部与压力相应的深部区域内,也可能会发生矿物的溶解相变。     

LiAl5O8高压相变研究

 运用金刚石压砧同步辐射X射线衍射,对尖晶石结构的LiAl₅O₈进行了高压原位研究。实验发现：在高压下,一组LiAl₅O₈的新相衍射峰出现,随着压力的增加,其新相衍射峰逐渐增强,当压力增加到45.0 GPa时,LiAl₅O₈的低压相衍射峰全部消失,而形成了一组高压新相衍射峰。采用指标化程序对衍射数据进行处理和分析,确定这一高压新相为正交晶系结构,其晶胞参数为a=0.995 9 nm,b=0.644 7 nm,c=0.333 4 nm ,空间群为Pmm2。     

纳米硫化锌球壳的高压相变研究

 采用同步辐射能量色散X射线衍射（EDEX）技术和金刚石对顶砧高压装置,对纳米硫化锌球壳进行了原位高压X射线衍射实验。最高压力达33.3 GPa。常压下纳米硫化锌球壳为纤锌矿结构和闪锌矿结构共存的混相结构。压力达到11.2 GPa时,纳米硫化锌空心球中的纤锌矿结构全部转变为闪锌矿结构。压力达到16.0 GPa时,发生了由闪锌矿结构向岩盐矿结构的相变,在17.5 GPa和21.0 GPa时分别出现未知峰,33.3 GPa时基本完全转变为岩盐矿结构。两个相变均为可逆相变。     

Fe的结构与物性及其压力效应的第一性原理计算

采用基于密度泛函理论的平面波赝势方法，计算了Fe的几种不同晶体结构的总能量曲线，对HCP结构下晶体结构参数c/a随压强的变化关系做计算分析. 能量计算精度取为0.01 eV/atom. 计算得出： 1) 零温下Fe从bcc到hcp结构的相变压强约为15 GPa，与实验结果相一致； 2) 压强的升高会导致Fe的磁矩减小，最终破坏Fe的磁性； 3) 压强升高引起hcp晶体结构参数c/a缓慢增大，而在地核压强(135—360 GPa)范围内，c/a取常量约1.59能够满足计算精度的要求. 关键词： 第一性原理计算 压力效应 Fe的结构与物性     

纳米二氧化钒薄膜的电学与光学相变特性

采用双离子束溅射氧化钒薄膜附加热处理的方式制备了纳米二氧化钒薄膜。在热驱动方式下,分别利用四探针测试技术和傅里叶变换红外光谱技术对纳米二氧化钒薄膜的电学与光学半导体-金属相变特性进行了测试与分析。实验结果表明,电学相变特性与光学相变特性之间存在明显的偏差,电学相变温度为63 ℃,高于光学相变温度,60 ℃;电学相变持续的温度宽度较光学相变持续温度宽度宽;在红外光波段,随着波长的增加,纳米二氧化钒薄膜的光学相变温度逐渐增大,由半导体相向金属相转变的初始温度逐渐升高,相变持续的温度宽度变窄。在红外光波段,纳米二氧化钒薄膜的光学相变特性可以通过光波波长进行调控,电学相变特性更适合表征纳米VO₂薄膜的半导体-金属相变特性。     

Crystal structure prediction of ReN at high pressure: a new incompressible phase

Based on the swarm-intelligence-based CALYPSO method the NbO, R3m and NiAs phases for ReN are predicted. The R3m phase of ReN at high pressure is firstly found. The structural, mechanical and electronic properties of ReN with the three phases are studied systematically. Moreover, it is also firstly found that pressure stimulated ReN to undergo twice phase transitions, from NbO to R3m phase at 43.3?GPa and from R3m to NiAs phase at 53.6?GPa. The three phases of ReN are verified to be mechanically stable and a promising low-compressible material at ambient conditions. According to the electron density of states and electron localization functions we have found that their structural stability and high hardness is on account of the strong covalent bonding of Re-N and N-N.     

Phase Transition and vibration properties of MnCO3 at high pressure and high-temperature by Raman spectroscopy

The high pressure and high-temperature behavior of MnCO₃ was investigated up to 55?GPa at ambient temperature and up to 573?K at ambient pressure by Raman spectroscopy, respectively. Some new modes were detected at ～16 and ～32?GPa, which were assigned to MnCO₃-I below 16?GPa and to MnCO₃-II above 32?GPa, and to a coexisting phase of them in between. The high pressure vibration properties of all Raman modes, especially high frequency modes, were systematically reported. The coexisting phase of MnCO₃-I and MnCO₃-II had much easier compressibility than the MnCO₃-II phase. The thermal stability of MnCO₃ was at least to 573?K and its thermal expansion along the c axis was easier than a and b axes.     

FeMnNi合金冲击相变与卸载逆相变历程研究

采用VISAR测试技术,将正向加载和逆向加载实验相结合,研究了不同加载压力下FeMnNi合金的冲击相变和卸载逆相变历程.结果表明:冲击加载压力与冲击相变阈值之差小于逆相变阈值时,即0＜σp-σt＜σn,FeMnNi合金发生α→ε相变,加载段呈现弹性波、塑性波和相变波三波结构,塑性波在自由面反射稀疏波使FeMnNi合金完...     

CaCrO4与YCrO4的高压拉曼及晶体结构相变研究

利用原位高压拉曼散射的方法, 在6.0 GPa及3.0 GPa分别观察到锆石型化合物CaCrO4与YCrO4压力诱导的晶体结构相变。卸压后的拉曼光谱表明了结构相变的不可逆性。并且, 通过比较与实验的方法, 高压新相被确认为白钨矿相。在锆石-白钨矿相变中, 晶体对称性由I41/amd (No. 141, Z＝4)降低为I41/a (No. 88, Z＝4)。     

高压下钒的结构相变研究

运用密度泛函理论研究了钒(Vanadium)在高压下的结构相变。 通过对体心立方(bcc)结构的钒在不同压强下剪切弹性系数C44的计算, 发现当压强约95 GPa时 C44＜0, 说明体心立方结构的钒在此条件下是不稳定的。 进一步计算分析得到钒在高压下发生了从体心立方到菱面体 (Rhombohedral)的结构相变, 相变压强约70 GPa, 这一结果与最近的实验结果符合。 还首次发现当压强约380 GPa时, 将会发生菱面体到体心立方的结构相变, 这有待实验的验证。We have studied the structure phase transition of Vanadium under high pressures by density function theory. A mechanical instability in the shear elastic constant (C44) has been found for body centred cubic(bcc) Vanadium at about 95 GPa, which indicates the existence of the structural transition. By calculation and analysis, we found that there was a bcc rhombohedral structure transition at the 70 GPa, which is consistent with the experiment data. Our calculations also firstly gave that there was a rhombohedral bcc structure transition at about 380 GPa, which needs to be verified by the experiment.     

Phase transition of samarium under high pressure

Abstract

The DAC X-ray power photograph method was employed for studing the phase transition of samarium up to 26.3 GPa. The experimental results show that the dhcp and fcc high pressure phase of Sm appeared at about 4.0 and 12.5 GPa and room temperature respectively. The dhcp phase was kept until 19.6 GPa. A model for Sm-type -? dhcp -? fcc phase transition is provided in this paper.     

高压热处理对铝青铜热物理性能的影响

在5 GPa压力下对铝青铜进行750℃、保温15 min的高压热处理,对高压热处理前后铝青铜的电导率以及25～600℃温度范围内的热扩散系数、热容和热导率进行测试,结合显微组织的观察结果,探讨了高压热处理对铝青铜热物理性能的影响。研究表明:高压热处理能增大铝青铜的热扩散系数,减小热容;对热导率而言,温度低于400℃时高压热处理能增大铝青铜的热导率,而温度高于400℃时高压热处理能减小铝青铜的热导率。分析认为,产生变化的主要原因是高压热处理使铝青铜的微观组织发生了变化。     

GaN结构相变、电子结构和光学性质

运用第一性原理平面波赝势和广义梯度近似方法,对纤锌矿结构和氯化钠结构GaN的状态方程及其在高压下的相变进行计算研究,分析相变点附近的电子态密度、能带结构和光学性质的变化机制.通过状态方程和焓相等原理得到GaN从纤锌矿到氯化钠结构的相变压强分别为43.9 Gpa和46.0 Gpa;在相变的过程中,GaN由典型的直接带隙半导体转变为间接带隙半导体材料;氯化钠结构GaN相比于纤锌矿结构,介电函数主峰值增强,本征吸收边明显往高能方向移动,氯化钠结构GaN在低能区域的光学性质差于纤锌矿结构.     

Phase transition and high pressure behavior of Zirconium and Niobium carbides

We have predicted the phase transition pressure (P _T )and high pressure behavior of Zirconium and Niobium carbide (ZrC, NbC). The high pressure structural phase transitions in ZrC and NbC has been studied by using a two body inter-ionic potential model, which includes the Coulomb screening effect, due to the semi-metallic nature of these compounds. These transition metal carbides have been found to undergo NaCl (B1) to CsCl (B2)-type structural phase transition, at high pressure like other binary systems. We predict such structural transformation in ZrC and NbC at a pressure of 98GPa and 85GPa respectively. We have also predicted second order elastic constant and bulk modulus. The present theoretical work has been compared with the corresponding experimental data and prediction of LAPW and GGA and LDA theories.      

Properties of Phase Transition of Traffic Flow on Urban Expressway Systems with Ramps and Accessory Roads

In this paper, we develop a cellular automaton model to describe the phase transition of traffic flow on urban expressway systems with on-off-ramps and accessory roads. The lane changing rules are given in detailed, the numerical results show that the main road and the accessory road both produce phase transitions. These phase transitions will often be influenced by the number of lanes, lane changing, the ramp flow, the input flow rate, and the geometry structure.     

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。     

高压下MgN8晶体结构理论模拟与物性研究

基于密度泛函理论第一性原理的方法,使用CALYPSO结构搜索技术结合VASP软件,在0~100 GPa压强范围内对MgN8的晶体结构进行预测,并对预测的结构进行系统研究。结果表明:在常压下,空间群为P4/mbm的α-MgN8晶体结构的焓值最低;当压强达到24.3 GPa和68.3 GPa时发生相变,分别相变成空间群为P4/mnc的β-MgN8相和空间群为Cmcm的γ-MgN8相,两次相变均为对应体积坍塌的一级相变。电子性质计算结果表明,α-MgN8相的导带与价带之间具有3.09 eV的带隙,表明该结构具有非金属性;β相和γ相具有明显的金属特征。Bader电荷转移计算表明,随着压力的增加,Mg原子向N原子转移的电荷逐渐增多。