记忆合金相变的计算机模拟

用最近几年在结构相互作用模型方面取得了突破的嵌入原子方法(EAM)和等容分子动力学方法研究了Ni-Al系统的马氏体相变.这一模拟提供了马氏体相变转变过程中原子移动时微观过程的细节.突破了由于相变时间很短(大约10-11s),很难从实验中得到信息的局限.     

Ni_（50-x）Mn_（10＋x）Ga_（30）Cu_（10）系列Heusler合金的结构、马氏体相变和磁性研究

通过实验和第一性原理研究了Ni50-xMn10＋xGa30Cu10（x=0-10）系列Heusler合金的结构、马氏体相变和磁性.实验研究发现,当用Mn原子在化学上替换Ni原子,合金的晶格参数随成分线性增大,相应体系的马氏体相变温度线性降低;理论分析认为,体系合金的单胞尺寸和电子浓度的共同作用使马氏体相变温度随成分变化线性降低直至消失;体系中Mn对Ni原子的替换使交互作用较强的Ni（A,C）-Mn（B）原子对逐渐形成,这增强了磁性原子间总的交换耦合作用,实验观测到体系合金的居里温度随成分逐渐上升.基于KKR-CPA-LDA的第一性原理计算结果表明,在体系合金中Mn原子磁矩始终与Ni原子磁矩保持铁磁排列,且Mn原子为体系分子磁矩的主要贡献者,因此体系合金的分子磁矩随Mn原子数量线性增加,这与实验结果相一致.     

Ni-Mn基Heusler合金马氏体相变温度与电子密度的关系

价电子浓度和晶格体积是影响Heusler合金马氏体相变温度的两个主要因素.为了研究Ni-Mn基Heusler合金马氏体相变温度的变化规律,我们利用第三主族元素Al,Ga,In分别对Ni44Mn45Sn11合金中的Sn进行替代研究.实验结果表明：Al,Ga和In与Sn相比具有较少的价电子和较小的离子半径,替代导致合金价电子浓度降低和晶格体积收缩,但马氏体相变温度并不随着价电子浓度和晶格体积单调地上升或下降,价电子浓度和晶格尺寸机制均不能独立地解释Ni44Mn45Sn10R（R=Al,Ga,In和Sn）合金中的马氏体相变温度变化规律.综合价电子浓度和晶格尺寸因素,我们提出用电子密度可很好地解释Ni-Mn基铁磁形状记忆合金体系中马氏体相变温度随着电子密度的升高而升高的变化规律.     

全过渡族合金Mn_(50)Ni_(50-x-y)Fe_xTi_y的马氏体相变行为研究

本文制备了一系列Mn_(50)Ni_(50-x-y)Fe_xTi_y全过渡族(all-d-metal) Heusler合金的甩带样品,并系统研究了Ti, Fe元素替代对其马氏体相变的影响.相同Fe含量时, Ti含量的升高能够稳定B2母相,从而降低马氏体相变温度.此外,Ti8合金中,马氏体相变温度随Fe含量的升高而下降,这表明Fe取代Ni原子也可以稳定B2结构的母相;同时,随着Fe含量的增加, Ti8合金中部分5M马氏体转变为L10马氏体并降低了热滞,表明L1_0马氏体与母相之间的相变驱动力小于5M马氏体与母相之间的相变驱动力.而当y8时,马氏体相变温度会随着Fe含量的升高而略微上升,这可能是由于Fe原子的无序占位所致.此外, Fe的加入具有铁磁激活的作用,建立了磁有序,使居里温度上升.电阻率测量显示,马氏体相变过程中伴随有显著的电阻变化,其原因是马氏体的显著晶格畸变对电子的散射作用.进一步发现,退火处理可以消除Fe原子无序占位,从而稳定B2母相,使得不同Ti含量的马氏体相变温度均可由高温下降至室温附近.本研究表明, Ti, Fe替代可以在室温附近获得一系列马氏体相变,为进一步的磁热及弹热研究提供了候选材料.     

冷变形及退火对Ti_(50)Ni_(45)Cu_5合金组织性能的影响

研究冷变形与退火对Ti50Ni45Cu5(原子数分数,%)合金组织及性能的影响。研究结果表明:冷变形使片状马氏体变细,合金强度增加,使合金的马氏体相变温度和逆马氏体相变温度降低,且冷变形越大,相变温度降低越多;马氏体转变开始温度Ms随着母相B2晶粒尺寸减小而降低,利用热力学推导得出了Ms与母相B2晶粒尺寸关系式。经35%冷变形400℃退火1 h后,合金具有优良的综合性能,其马氏体转变开始温度Ms为45.2℃,马氏体转变终了温度Mf为10.3℃,逆转变开始温度As为49.0℃,逆转变终了温度Af为80.0℃,抗拉强度为1 198.29MPa,伸长率为7.9%。冷变形+400℃/1 h退火Ti50Ni45Cu5合金的马氏体片细小,马氏体孪晶亚结构增多,内耗峰增高。合金在变温过程中发生B2-B19′相变,在应变振幅为2×10-5,振动频率为0.5~4.0 Hz,变温速率为2 K/min时产生内耗峰,内耗峰位置与振动频率无关,峰高随着测量频率的增加而降低,为热诱导相变内耗机制。相变温度降低,内耗峰位降低。     

Ti-50Ni激冷合金薄带的组织、相变和形状记忆行为

用熔体激冷法制备了Ti-50Ni合金薄带,用扫描电子显微镜、透射电子显微镜、X射线衍射仪、示差扫描量热仪和弯曲试验研究了Ti-50Ni激冷合金薄带的显微组织、相组成、相变和形状记忆行为。结果表明,铸态和退火态Ti-50Ni激冷合金薄带都具有良好的形状记忆效应,其显微组织呈树枝状,由马氏体和母相组成,冷却时都发生A→R→M二阶段相变,加热时铸态和400~500℃退火态激冷合金薄带发生M→R→A二阶段相变,550~600℃退火态则发生M→A一阶段相变。随退火温度升高,马氏体逆相变温度T_A、R正相变温度T_R、R逆相变温度T_(Rr)和马氏体相变热滞△T_M升高,马氏体正相变温度T_M和R相变热滞△T_R降低。     

热处理对NiAlMn高温形状记忆合金相变行为的影响

研究了热处理和热循环Ni－Al－30Mn高温形状记忆合金相变行为的影响。结果表明：（1）在600－1100℃固溶淬火时，随固溶温度升高，该合金的马氏体相变温度升高；在1000℃固溶淬火后，马氏体相变开始温度和马氏体逆相变结束温度为分别为465℃和549℃，（2）在1000℃固溶处理处理和400℃时效处理后，该合金可获得良好的相变特性；热循环使相变行为的稳定性提高。（3）该合金的淬火组织由马氏体和γ相组成，其中马氏体的体积约占60％，马氏体的硬度高于γ相，时效处理后合金的相组成未变，硬度有所增加。     

Ga对β基Co-Ni-Al铁磁性形状记忆合金马氏体和磁性转变的影响

借助光学金相、示差热分析、振动样品磁强计和x-射线能谱分析等分析方法，研究Ga含量对Co41Ni32-Al27-xGax合金马氏体相变和Curie点的影响。研究结果表明：合金马氏体相变温度与Ga含量成正比，在1573和1623K淬火时，X增加1，马氏体相变温度提高25K，但Ga含量对Curie点影响不大；在1573K淬火时，具有高有序度的马氏体相比B2结构相的Curie点高32K，说明结构有序度对Curie点影响较大；淬火温度升高会显著提高合金的马氏体相变温度和Curie点，当淬火温度从1573K升高到1623K时，马氏体相变温度升高43～69K，Curie点平均升高41K；随着Ga含量的增加，合金的熔点降低，在1623K淬火时Co41Ni32Al18Ga9合金发生部分熔化。     

Ni48.7Mn30.1Ga21.2铁磁性形状记忆合金的显微组织和相变行为

本文主要研究了Ni48.7Mn30.1Ga21.2铁磁性形状记忆合金的相变行为和显微组织。XRD结果表明：室温下合金为5M马氏体和母相共存,金相结果表明合金的显微组织为双相组织,在母相的晶粒中存在少量的马氏体片,合金的室温微观断口形貌表明该合金为典型的沿晶断裂,DSC结果表明该合金在升降温过程中发生了一步马氏体正逆相变。     

Au-Cu-Al合金相变的内耗

利用内耗方法分别对淬火态和时效态Au7Cu5Al4合金的相变过程进行了研究,分析了2种状态马氏体相变的差异.结果表明：淬火态与时效态Au7Cu5Al4合金的马氏体相变开始温度分别为-2.7和13.8 °C;根据驰豫内耗峰信息得出其晶界驰豫激活能分别为131.5和93.0 kJ/mol,反映了时效前后Au7Cu5Al4合金有序度的差异,即淬火态Au7Cu5Al4合金母相在室温下主要为B2结构,而时效态合金为L21有序结构.     

Markedness and its Interpretation in Language Use

Language markedness is a common phenomenon in languages, and is reflected from hearing, vision and sense, i.e. the variation in the three aspects such as phonology, morphology and semantics. This paper focuses on the interpretation of markedness in language use following the three perspectives, i.e. pragmatic interpretation, psychological interpretation and cognitive interpretation, with an aim to define the function of markedness.     

低渗透非均质砂岩油藏启动压力梯度研究

理论推导与室内实验相结合,建立了低渗透非均质砂岩油藏启动压力梯度确定方法。首先借助油藏流场与电场相似的原理,推导了非均质砂岩油藏启动压力梯度计算公式。其次基于稳定流实验方法,建立了非均质砂岩油藏启动压力梯度测试方法。结果表明:低渗透非均质砂岩油藏的启动压力梯度确定遵循两个等效原则。平面非均质油藏的启动压力梯度等于各级渗透率段的启动压力梯度关于长度的加权平均;纵向非均质油藏的启动压力梯度等于各渗透率层的启动压力梯度关于渗透率与渗流面积乘积的加权平均。研究成果可用于有效指导低渗透非均质砂岩油藏的合理井距确定,促进该类油藏的高效开发。     

On Tragic Consciousness In The Works By Ernest Hemingway

As an American modern novelist who were famous in the literary world, Hemingway was not a person who always followed the trend but a sharp observer. At the same time, he was a tragedy maestro, he paid great attention on existence, fate and end-result. The dramatis personae's tragedy of his works was an extreme limit by all means tragedy on the meaning of fearless challenge that failed. The beauty of tragedy was not produced on the destruction of life, but now this kind of value was in the impact activity. They performed for the reader about the tragedy on challenging for the limit and the death.     

Achieving Unusual States of Matter Under High Pressure

正The periodicity of the elements and the non-reactivity of the inner-shell electrons are two related principles of chemistry,rooted in the atomic shell structure.Within compounds,Group I elements,for example,invariably assume the+1 oxidation state,and their chemical properties differ completely from those of the p-block elements.These general rules govern our understanding of chemical structures and reactions.Using first principles calcula-     

Exchange-Correlation and Electronic Excitation Energies from Pairing Matrix Fluctuations

We have developed an adiabatic connection to formulate the ground-state exchange-correlation energy in terms of pairing matrix linear fluctuations.This formulation of the exchange-correlation energy opens a new channel for density functional approximations based on the many-body perturbation theory.We illustrate the potential of such approaches with an approximation based on the particle-particle Random Phase Approximation(pp-RPA).This re-     

Density Functional Theory for the Response of Periodic Systems to Electric Fields Based on the Vector Potential Approach

正The electronic and nuclear(structural/vibrational)response of 1D-3D nanoscale systems to electric fields gives rise to a host of optical,mechanical,spectral,etc.properties that are of high theoretical and applied interest.Due to the computational difficulty of treating such large systems it is convenient to model them as infinite and periodic(at least,in first approximation).The fundamental theoretical/computational problem in doing so is that     

On the Thermodynamic Limit for Responses to Static Electromagnetic Fields

For molecular systems,the quantum-mechanical treatment of their responses to static electromagnetic fields usually employs a scalar-potential treatment of the electric field and a vector-potential treatment of the magnetic field.Although the potential for each field separately is associated with the choice of an(unphysical)origin,the precise choice of the origin for the electrostatic field has little consequences for the results.This is different for the     

An affordable accurate evaluation of the binding conformations predicted by molecular docking studies in bio-system

Franck-Condon factors bridge the gap between theoretical modeling and experimental observations for molecular electronic spectroscopy and electron transfer.Under the displaced harmonic oscillator approximation,multidimensional Franck-Condon factors are decomposed into a product of many one-dimensional(1D)Franck-Condon(FC)factors,and each 1D-FC factor is associated with one Huang-Rhys factor that determines the leading contribution of     

Call for Papers

<正>"The Journal of Shanghai Normal University:Mathematics"is published by Shanghai Normal University as regular issues of The Journal of Shanghai Normal University each year from 2014 in English.The editors-in-chief of the issues are professors Yuhao Cong and Maoan Han.The Journal of Shanghai Normal University was started in 1958 with     

Journal of Donghua University ( English Edition) Contents of Volume 31

正~~