液Zn对Fe2Al5涂层侵蚀的相变过程研究

本文对Fe₂Al₅涂层在液态Zn中的侵蚀相变过程进行了研究,实验结果表明：在侵蚀初期,靠界面张力平衡的作用,先发生热侵蚀,在试样表面形成热蚀沟,当热蚀沟达到一定程度后, 液Zn与Fe₂Al₅相由不浸润变为浸润;同时Zn原子扩散进入Fe₂Al₅相并形成Fe₂Al₅-Zn_x固溶体相(η相);随着侵蚀时间的增加,发生在腐蚀界面上的液Zn对Fe₂Al₅涂层的侵蚀过程是恒温相变过程,相变过程使Fe₂Al₅涂层发生定向熔化. 相变的驱动力来自于相成分的改变所引起的各相自由能的变化及各相间的相平衡的重新建立.     

金属泡沫内固-液相变数值模拟研究

本文利用多孔介质的体积平均模型,建立了金属泡沫内固-液相变的两方程数学物理模型,该模型考虑了熔化液态石蜡自然对流的影响、石蜡与泡沫局部非热平衡效应。模拟研究了熔化过程中不同泡沫孔隙率下液态石蜡内部的速度场、相界面位置随时间的变化规律,通过研究石蜡温度场和泡沫温度场的差异,证实了采用两方程模型的必要性。     

新型平板热管相变换热器储放能过程的研究

将新型平板热管作为换热元件引入相变蓄热系统,研制了一套新型的平板热管式相变蓄热换热器。蓄热换热器采用石蜡作为蓄热材料,对其蓄、放热过程进行了实验研究,得到了不同时刻换热器内石蜡温度分布。改变供、取热流体温度,分析了流体入口温度对换热器蓄放热过程的影响,分析了新型平板热管在蓄放热过程的均温性能以及换热器的蓄放热效率。结果表明,新型平板热管相变换热器蓄、放热效果良好。     

热峰作用下单斜ZrO2相变过程的分子动力学模拟

ZrO2陶瓷耐高温、耐腐蚀、抗辐照性能强,是极具前景的反应堆惰性基质燃料和锕系元素固化材料.本文联合使用热峰模型和分子动力学方法,模拟了核辐射环境下ZrO2的相变过程:基于热峰模型,从快速重离子注入后能量沉积和传导的多物理过程出发,建立热扩散方程,求得ZrO2晶格温度时空演变特性;然后运用分子动力学方法模拟了该热峰作用...     

结构参数对气液相变热声发动机性能的影响

本文基于包含流动和传热两个方面的电路类比理论,针对一具有环路结构的气液相变热声发动机系统进行了模拟计算和分析。重点讨论了排出器、动力活塞、反馈管以及负载液柱的直径和长度对于系统谐振频率和换热器驱动温度梯度的影响。结果显示,该气液相变热声发动机的谐振频率较低(小于1 Hz),排出器和动力活塞的直径,以及反馈管的直径和长度对于谐振频率的影响较大;气液相变热声发动机所需驱动温度梯度比通常气体工质热声发动机小一到两个数量级,各主要部件的直径对气液相变热声发动机所需驱动温度梯度的影响比长度对其影响更为显著。     

封装有相变材料的金属泡沫复合散热器实验研究

相变材料的固液相变具有较高的相变潜热且相变体积变化小,在间歇性工作的电子器件的温控中得到广泛的应用。本文采用将铜泡沫嵌入相变材料中的方法来强化固液相变的传热性能的方法,提出一种封装有金属泡沫和相变材料的复合式散热器结构,实验研究了该散热器的加热表面的温度与时间的变化关系,分析铜泡沫孔隙率、孔密度以及石蜡物性等各个参数对该复合式热沉散热效果的影响。     

汽液相变及亚稳态理论研究

基于唯象理论,分析了汽泡核化速率和过热度以及相变驱动力和唯象系数的关系.运用经典热力学原理,建立了气泡生成、长大数学模型.利用亚稳态相图,对过热液流体亚稳态性质进行了研究.结果表明,气泡核化速率随过热度增大而增加,并具有极限值;唯象系数在相变过程中存在最大值,具有质量转化率和相变驱动力的增大速率不相同步的特点;随压力降低,气相质量转化率在达到某一值后下降趋势不再明显,相反,随压力升高,相变达到等密度点后,气相完全转变为液态.气泡生成、长大数学模型可用于指导流体微观理论研究.     

高温下弱电相变的自洽研究

通过对蝌蚪图中的硬热圈重求和的方法自洽地计算了标准模型在有中性流作用下的高温有效势到(λ^3/2,g³,g^'3)级,克服了通常计算中存在的困难,证明了弱电相变是一级相变并给出了临界温度.     

原子核液气相变的动力学研究

应用量子分子动力学模型,从原子核发生碎化时的碎块质量分布、密度涨落以及混沌动力学中描述混沌程度的最大Lyapunov指数等3个方面,对原子核的液气相变及其在临界点附近的行为进行较为全面的探讨.通过研究,发现在临界温度附近原子核发生最大的液气共存、密度涨落达到极大以及产生最大混沌构型.     

Cu对用于高速相变存储器的Sb2Te薄膜的结构及相变的影响研究

采用原位X射线衍射仪、拉曼光谱仪和X射线反射仪分别研究了Cu-Sb₂Te 薄膜的微结构、成键结构和结晶前后的密度变化. Sb₂Te薄膜的结晶温度随着Cu含量的增加而增大. 在10 at.%和14 at.% Cu的Sb₂Te薄膜中, Cu与 Te 成键, 结晶相由六方相的Cu₇Te₄、菱形相的Sb及六方相的Sb₂Te构成. 10 at.% 和14 at.% Cu 的Sb₂Te薄膜在结晶前后的厚度变化分别约为3.2%和 4.0%, 均小于传统的Ge₂Sb₂Te₅ (GST)薄膜. 制备了基于Cu-Sb₂Te薄膜的相变存储单元, 并测试了其器件性能. Cu-Sb₂Te器件均能在10 ns的电脉冲下实现可逆SET-RESET操作. SET和RESET操作电压随着Cu含量的增加而减小. 疲劳测试结果显示, Cu 含量为10 at.%和14 at.%的PCRAM单元的循环操作次数分别达到1.3×10⁴和1.5×10⁵, RESET和SET态的电阻比值约为100. Cu-Sb₂Te可以作为应用于高速相变存储器(PCRAM)的候选材料.     

First-principles study of the Li2TiGeO5 ferroelastic phase transition

The electronic structures of ferroelastic lithium titanium germanate are investigated by first-principles method. The structure changes caused by the phase transition are discussed. It is shown that the orthorhombic structure is more stable than the tetragonal structure. The remarkable ferroelastic property largely originates from the Ge–O hybridization, which is enhanced by the Ti–O hybridization. The effective density and potential shows the changes of atoms bonding accompanying the ferroelastic phase transition.     

Photoluminescence identification of surface contaminants on zinc oxide from their phase transitions

The spectra of photoluminescence (PL) from a zinc oxide (ZnO) crystal included an unusual feature of an ultraviolet (UV) emission at a higher energy than the ZnO interband transitions. The energy of this UV emission varied with temperature and included two discontinuous energy steps in the temperature range from 78 to 700?K. The temperature values of the steps match phase transition temperatures of ethanol. Ethanol was used during sample cleaning and can be trapped in the form of nanoparticles inclusions. Both the intrinsic and defect site, PL signals have different temperature dependencies from those of bulk crystals, as seen during radioluminescence. The origins of the changes are discussed.     

Pressure-induced phase transition and structural properties of CrO2

The structural properties and pressure-induced phase transitions of CrO₂ have been investigated using the pseudopotential plane-wave method based on the density functional theory (DFT). The rutile-type (P4₂/mnm), CaCl₂-type (Pnnm), pyrite-type (Pā3), and CaF₂-type (Fm-3m) phases of CrO₂ have been considered. The structural properties such as lattice parameters, bulk moduli and its pressure derivative are consistent with the available experimental data. The second-order phase-transition pressure of CrO₂ from the rutile phase to CaCl₂ phase is 10.9?GPa, which is in good agreement with the experimental result. The sequence of these phases is rutile-type?→?CaCl₂-type?→?pyrite-type?→?CaF₂-type with the phase-transition pressures 10.9, 23.9, and 144.5?GPa, respectively. The equation of state of different phases has also been presented. It is more difficult to compress with the increase of pressure for different phases of CrO₂.     

VO2金属-绝缘体相变机理的研究进展

VO₂是一种热致相变金属氧化物. 在341 K附近, VO₂发生由低温绝缘体相到高温金属相的可逆转变, 同时伴随着光学、电学和磁学等性质的可逆突变, 这种独特的性质使得VO₂在光电开关材料、智能玻璃、存储介质材料等领域有着广阔的应用前景. 因此, VO₂金属-绝缘体可逆相变一直是人们的研究热点, 但其相变机理至今未有定论. 首先, 简要概述了VO₂相变时晶体结构和能带结构的变化情况: 从晶体结构来讲, 相变前后VO₂从低温时的单斜相VO₂(M)转变为高温稳定的金红石相VO₂(R), 在一定条件下此过程也可能伴随着亚稳态单斜相VO₂(B)与四方相VO₂(A)的产生; 从能带结构来看, VO₂处于低温单斜相时, 其d_//能带和π^*能带之间存在一个禁带, 带宽约为0.7 eV, 费米能级恰好落在禁带之间, 表现出绝缘性, 而在高温金红石相时, 其费米能级落在π^*能带与d_//能带之间的重叠部分, 因此表现出金属导电性. 其次, 着重总结了VO₂相变物理机理的研究现状. 主要包括: 电子关联驱动相变、结构驱动相变以及电子关联和结构共同驱动相变的3种理论体系以及支撑这些理论体系的实验结果. 文献报道争论的焦点在于, VO₂是否是Mott绝缘体以及结构相变与MIT相变是否精确同时发生. 最后, 展望了VO₂材料研究的发展方向.     

ESR evidence of a low-temperature phase transition in Na2SeO4

Abstract

ESR investigations of gamma-irradiated sodium selenate in powder form indicates a number of paramagnetic species as SeO^? ₂, SeO^? ₃, and SeO^? ₄, identified on the basis of their g-tensors. The appearance of a new ESR line at g = 2.0260 attributed to the SeO^? ₄ radical indicates a possible structural phase transition at 165 K in Na₂SeO₄.     

Photo-induced ionic-to-neutral phase transition in tetrathiafulvalen-p-chloranil crystals

Recent experimental results are reviewed of the transformation between ionic and neutral phases in tetrathiafulvalen-p-chloranil crystals, induced by exciting the electronic states of the crystal. Spectroscopic studies have revealed that N phase domains are formed in the ionic-host crystal only above threshold-excitation intensity in the case of charge-transfer excitation; the threshold intensity depends strongly on the wavelength. On the other hand, N-phase domains can be formed without threshold in the excitation intensity in the case of intra-molecular excitation. Also, femtosecond time-resolved study has shown the intensity-dependent dynamics of the N-phase domain formation, and revealed the presence of short-lived intermediate states prior forming the N-phase domain. The mechanism of the photo-induced phase transition in this crystal is discussed based on these results.     

Ferroelastic phase transition in elpasolite Tl2KInF6

A new elpasolite Tl₂KInF₆ has been synthesized. This compound undergoes at 228 K a ferroelastic phase transition from a room-temperature Fm3m variety to a monoclinic variety. X-ray, optical, calorimetric and DTA studies under hydrostatic pressure have been performed and compared with other elpasolite-type fluorides.     

Spatial heterogeneity in liquid–liquid phase transition

Molecular dynamics simulations are performed to investigate the liquid–liquid phase transition(LLPT) and the spatial heterogeneity in Al–Pb monotectic alloys. The results reveal that homogeneous liquid Al–Pb alloy undergoes an LLPT,separating into Al-rich and Pb-rich domains, which is quite different from the isocompositional liquid water with a transition between low-density liquid(LDL) and high-density liquid(HDL). With spatial heterogeneity becoming large, LLPT takes place correspondingly. The relationship between the cooling rate, relaxation temperature and percentage of Al and the spatial heterogeneity is also reported. This study may throw light on the relationship between the structure heterogeneity and LLPT, which provides novel strategies to control the microstructures in the fabrication of the material with high performance.     

The S-D transition and high-pressure phase stability of transition metals

Abstract

The recent discovery of a solid-solid phase change in shock-compressed Mo and the theoretical interpretation suggest valence d-electron density as a major influence on structural stability. The relationship of this experimental result to the transition metal structures and alloy phase diagrams will be discussed. Specific predictions will be presented for the locations and slopes of transition metal and transition metal alloy phase boundaries.