基于Web的镁合金数据库系统的研究和设计

在收集、整理和分析大量镁合金数据的基础上,研究了基于Web的镁合金数据库系统的设计方法以及实现该系统的相关技术.数据库系统由合金化学成分、合金相结构、合金性能、合金工程应用、合金标准和合金加工工艺等方面的丰富数据资源组成,采用基于B/S模式的三层体系结构,使用先进的ASP SQL技术和"瘦客户端"技术研究开发而成.用户只需安装一个标准浏览器就能便利地使用,简化了客户端的技术要求,增强了系统的开放性和灵活性,为镁合金的研究发展提供了一个节约成本和时间的强有力的工具.     

Cd_xZn_（1-x）Se三元合金电子和光学特性的第一性原理计算（英文）

基于第一性原理计算方法研究了CdxZn1-xSe三元合金以B3（闪锌矿）,硫钒铜矿（P43 m）及四方（P42 m）相存在时的结构、电子和光学特性.对这些三元合金中的晶格常数、体积弹性模量及能带隙的大小对Cd含量x的依赖关系进行了分析.计算和讨论了这些合金中的角动量投影态密度的分布和变化情况.对CdxZn1-xSe三元合金的一些光学特性,如介电函数、折射系数和能量损失函数,也进行了计算和讨论,计算中所用的入射光子能量范围为0～25eV.研究结果与文献中已有的数据相当吻合.     

利用第一性原理计算方法对NbMoTaWV_x高熵合金的研究

为了分析NbMoTaWV_x高熵合金中V组元对材料特性的影响,利用第一性原理计算方法对其进行了研究,该方法是一种基于密度泛函理论框架下的精确糕模势轨道结合相干势近似模型的方法。首先,对NbMoTaWV_x高熵合金的相与结构性质进行了研究,结果表明:当0≤x≤1.5时,NbMoTaWV_x高熵合金在平衡态中的最稳定构型为体心立方结构;V组元物质的量比的增加会减小NbMoTaWV_x高熵合金的密度、晶格尺寸和体心立方相的稳定性。其次,计算了NbMoTaWV_x高熵合金的弹性力学性质,结果表明:随着V组元物质的量比的增加,合金的内在塑性会提高,理论强度会降低,弹性各向异性几乎不变。     

基于密度泛函理论的第一性原理赝势法

第一性原理计算方法有着半经验方法不可比拟的优势,基于密度泛函理论第一性原理赝势法已经成为现代材料计算和设计的重要基础和核心技术。本文对基于局域密度泛函理论的第一性原理赝势法进行了扼要分析。     

挤压及T5处理对Mg-Zn-Zr-Cu-Ca镁合金组织性能的影响

对新型Mg-6Zn-0.6Zr-0.5Cu-0.5Ca铸造镁合金进行挤压形变,研究了挤压及T5时效处理对合金组织性能的影响.采用扫描电镜、能谱仪、X射线衍射仪、维氏显微硬度计、电化学工作站表征分析了合金的组织形貌、物相组成、显微硬度及腐蚀速率.结果表明:热挤压使铸态镁合金发生了动态再结晶,晶粒破碎,析出相明显细化并呈弥散分布,主要物相为α-Mg、Mg Zn2、Mg Zn Cu、以及Mg2Ca相.T5时效处理使挤压态镁合金发生静态再结晶,随着时效时间的延长,析出相先细化后长大,当时效时间为12 h时组织最为致密均匀.铸态和原始挤压态试样的显微硬度值分别为72.94 HV0.1和76.4 HV0.1,随着T5时效处理的进行,合金显微硬度值呈先增后减的趋势,当时效时间为12 h时达到峰值(80.53 HV0.1).电化学测试结果表明,T5时效处理可有效降低镁合金的腐蚀速率,从而提高其耐蚀性.     

Mg-Sn合金化与固溶-时效行为的研究现状

作为具备良好发展前景的可时效强化镁合金,Mg-Sn合金通过Mg₂Sn相析出强化、固溶强化与细晶强化获得了优异的性能。与Mg-Zn、Mg-Al主要镁合金相比,Sn在Mg中的固溶度较好,析出强化效果优异;另外,Mg₂Sn相的熔点高达771.5 ℃,使Mg-Sn合金成为非稀土系列的低成本耐热镁合金。从合金化、固溶-时效处理工艺分析总结了可时效强化Mg-Sn合金的研究进展,分析Mg-Sn合金时效行为的重要参数及其影响因素,主要目的为细化Mg₂Sn析出相或增加Mg₂Sn析出相数量;同时,对添加到Mg-Sn合金中的合金元素的固溶效果、细晶效果与形成三元强化相效果进行系统总结与分析,为Mg-Sn合金成分的设计和性能改善提供重要参考。     

Mg-Zn系高强度镁合金的研究进展

简单介绍了Mg-Zn系高强度镁合金的特性和发展历史,着重分析Mg-Zn二元合金组织研究的争论焦点,并阐述了Mg-Zn系多元合金的最新研究进展;讨论了塑性成形和热处理的研究热点:大比率挤压、大塑性变形(SPD)和快速凝固(RS)等塑性变形工艺大大提高了Mg-Zn系合金的力学性能,是扩大应用的关键;双级时效的低温预时效阶段会形成大量G.P.区,为后续时效析出相的析出提供形核核心,进而显著提高合金的力学性能等;最后指出Mg-Zn系合金时效强化机理研究、研发含稀土Mg-Zn系合金、研发新型廉价高强度镁合金和塑性变形工艺是将来研究的重点方向。     

超硬材料的设计理论取得进展

寻找硬度与金刚石相当或超过金刚石的新型超硬材料的研究已有相当长的历史,并在近几年重新活跃起来.完全依靠理论来设计新型超硬材料一直是材料科学家的梦想.从原理上讲,这完全可能,因为材料的组成原子和物理学的基本定律就决定了材料的性能.第一性原理计算在预测材料性能方面发挥着重要作用.尽管第一性原理计算在只使用材料成分的情况下就可预测材料性能,但只局限在与材料的电子行为和     

Bex Zn1-x O1-y Sy四元合金热力学性质的第一性原理研究

通过等价阳离子如Be,Mg,Cd等部分取代Zn,同时共掺杂等价阴离子S取代O形成四元合金来调控ZnO带隙是目前ZnO能带研究的热点.四元合金中,Be的掺杂可以增加ZnO的禁带宽度,同时掺杂S可以降低晶格畸变,使Be_xZn_(1-x)O_(1-y)S_y(BeZnOS)合金在光电器件领域具有潜在的应用价值.利用第一性原理计算,研究纤锌矿(WZ)、闪锌矿(ZB)和岩盐矿(RS)相BeZnOS合金不同Be、S掺杂含量下各种构型的形成能、电子结构、热力学性质等.通过对BeZnOS合金的吉布斯自由能求出了在T=0K时随掺杂Be和S含量变化的组分相图(随着Be、S的掺杂含量增加,BeZnOS合金在纤锌矿-闪锌矿-岩盐矿三相间转变.计算得到的溶解度间隙岛给出了BeZnOS合金的理论固溶极限,同时也计算出了WZ-,RS-和ZB-BeZnOS四元合金随成分变化的带隙调控的范围.这些为实验上得到高质量不同相结构的BeZnOS四元合金薄膜提供了理论支持,同时也为高性能光电探测器的应用提供有益参考.     

面向生物医用的镁合金成分及凝固组织研究

通过对镁合金铸锭后显微组织的观察,结合SEM能谱分析,研究了Ca,Mn元素对镁合金组织的影响.研究发现,Mg-2.0Mn的显微组织是由基体组织(α-Mg)和点状析出的组织(α-Mn)组成;Mg-0.5Ca的显微组织是由(α-Mg)基体组织和非平衡结晶形成的Mg2Ca相组成.Ca,Mn对镁合金的组织均有细化作用,当同时加入Ca,Mn合金元素时,镁合金的显微组织会更加细小,晶粒趋于均匀圆整,同时第二相颗粒减少.其原因是:Ca提高了Mn与镁合金的润湿性,提高了Mn的溶解与扩散能力,温度降低Mn原子从合金中析出,为合金凝固提供了大量的晶核.     

镁合金循环塑性变形行为的实验和本构关系研究综述

Fatigue analysis has always been a concern in the design and assessment of Mg alloy structure components subjected to cyclic loading, and research on the cyclic plasticity is fundamental to investigate the corresponding fatigue failure. Thus, this work reviews the progress in the cyclic plasticity of Mg alloys. First, the existing macroscopic and microscopic experimental results of Mg alloys are summarized. Then, corresponding macroscopic phenomenological constitutive models and crystal plasticity-based models are reviewed. Finally, some conclusions and recommended topics on the cyclic plasticity of Mg alloys are provided to boost the further development and application of Mg alloys.     

Review on cyclic plasticity of magnesium alloys: Experiments and constitutive models

Fatigue analysis has always been a concern in the design and assessment of Mg alloy structure components subjected to cyclic loading, and research on the cyclic plasticity is fundamental to investigate the corresponding fatigue failure.Thus, this work reviews the progress in the cyclic plasticity of Mg alloys.First, the existing macroscopic and microscopic experimental results of Mg alloys are summarized.Then,corresponding macroscopic phenomenological constitutive models and crystal plasticity-based models are reviewed.Finally, some conclusions and recommended topics on the cyclic plasticity of Mg alloys are provided to boost the further development and application of Mg alloys.     

Effect of rare earth elements on the structures and mechanical properties of magnesium alloys

By means of first-principles calculations,we have investigated the effects of rare earth elements (REEs) on the structures and mechanical properties of magnesium.The lattice parameters,elastic constants,bulk moduli,shear moduli,Young’s moduli and anisotropic parameter of these solid solutions have been calculated and analyzed.The nearest-neighbor distance between Mg and the REEs is also analyzed to explore the correlation with the bulk moduli.The results show that the 4f-electrons and atomic radii play an important role in the strengthening process.The anomalies of the lattice parameters and mechanical properties at Eu and Yb are due to the half-filled and full-filled 4f-electron orbital states.Finally,the increase of directional bonding character near the alloying elements may account for the anisotropy and brittleness of these magnesium alloys.     

计算机模拟Al-Cu-(Mg)-(Ag)时效初期原子分布状态

采用MonteCarlo方法模拟了时效初期Al-1．8Cu,Al-1．8Cu-0．2Ag,Al-1．8Cu-0．5Mg和AL1．8Cu-0．5Mg-0．2Ag4种合金的原子分布图．结果表明在无Mg,Ag的Al-Cu合金时效时,Cu原子有强烈丛聚的倾向,而微量Mg,Ag的加入明显抑制了Cu原子的丛聚,其中,尤以Mg的作用最为显著,并且Mg,Ag之间还存在强烈的相互作用．作者认为,微量Mg,Ag对Al-Cu合金时效过程的影响是通过抑制Cu原子丛聚而实现的．     

Toward the development of Mg alloys with simultaneously improved strength and ductility by refining grain size via the deformation process

Magnesium(Mg) alloys, as the lightest metal engineering materials, have broad application prospects.However, the strength and ductility of traditional Mg alloys are still relativity low and difficult to improve simultaneously.Refining grain size via the deformation process based on the grain boundary strengthening and the transition of deformation mechanisms is one of the feasible strategies to prepare Mg alloys with high strength and high ductility.In this review, the effects of grain size on the strength and ductility of Mg alloys are summarized, and fine-grained Mg alloys with high strength and high ductility developed by various severe plastic deformation technologies and improved traditional deformation technologies are introduced.Although some achievements have been made, the effects of grain size on various Mg alloys are rarely discussed systematically and some key mechanisms are unclear or lack direct microscopic evidence.This review can be used as a reference for further development of high-performance fine-grained Mg alloys.     

Toward the development of Mg alloys with simultaneously improved strength and ductility by refining grain size via the deformation process

Magnesium(Mg) alloys, as the lightest metal engineering materials, have broad application prospects.However, the strength and ductility of traditional Mg alloys are still relativity low and difficult to improve simultaneously.Refining grain size via the deformation process based on the grain boundary strengthening and the transition of deformation mechanisms is one of the feasible strategies to prepare Mg alloys with high strength and high ductility.In this review, the effects of grain size on the strength and ductility of Mg alloys are summarized, and fine-grained Mg alloys with high strength and high ductility developed by various severe plastic deformation technologies and improved traditional deformation technologies are introduced.Although some achievements have been made, the effects of grain size on various Mg alloys are rarely discussed systematically and some key mechanisms are unclear or lack direct microscopic evidence.This review can be used as a reference for further development of high-performance fine-grained Mg alloys.     

Mg-Zn-Ce非晶合金力学与耐蚀性能的研究

镁合金作为生物可降解材料具有很多优势,但传统多晶镁合金腐蚀速率过快的问题限制了其更广泛的应用。与多晶镁合金相比,非晶态镁合金因具有独特的无定形结构,使其耐腐蚀能力比多晶镁合金的要好。采用铜辊甩带法制备得到了新型Mg_70−xZn₃₀Ce_x（x=2, 4, 6和8）非晶镁合金,并对其进行了力学性能和耐腐蚀性能的研究。结果表明：x为4和6时,Mg-Zn-Ce非晶合金的非晶形成能力最好;Ce的添加可以有效改善镁基非晶合金的脆性,使其弹性模量低于60 MPa,与人骨相似,从而能有效避免植入后因弹性模量过大导致的应力遮蔽效应的产生;同时,Ce的添加显著地提高了合金的耐腐蚀性,使其开路电位达到-0.2 V,腐蚀电流密度低至10^-6 A/cm²。     

Influence of stacking fault energy on formation of long period stacking ordered structures in Mg–Zn–Y–Zr alloys

The influence of alloying elements on the stacking fault energy (SFE) of Mg–Y–Zn–Zr alloys was calculated by using first-principles, and the microstructure of as-cast Mg-1.05Y-0.79Zn-0.07Zr (mole fraction, %) alloy prepared by conventional casting was investigated by SEM, TEM and HRTEM. The block-like long period stacking ordered (LPSO) phase, the lamellar LPSO phase and stacking faults were observed simultaneously and the lamellar LPSO structure and stacking faults were both formed on (0001)_α-Mg habit plane and grown or extended along [01i0]_α-Mg direction. The calculation results by the first-principles showed that the addition of Y can sharply decrease the stacking fault energy of the Mg–Zn–Y–Zr alloy, while Zn slightly increases the stacking fault energy of the alloy. The influence of stacking fault energy on the formation of LPSO was discussed. It shows that LPSO may nucleate directly through stacking faults and the lower stacking fault energy was in favor of formation of LPSO.     

Softest elastic mode governs materials hardness

Single-crystal elastic constants and mechanical hardness of covalent and ionic crystals have been studied using first-principles calculations. The results show that the hardness is dominated by the softest elastic mode, not by the averaged elastic moduli as generally assumed. It reveals that the mechanical stability and anisotropy play an important role in determining the hardness of materials. The concept is then employed in designing hard alloys. By strengthening the softest elastic mode of tungsten carbide, which is the primary component in industrial hard alloys, we show that the carbide can be made even harder by alloying with nitrogen or rhenium via Fermi-level tuning.     

Effects of icosahedral phase formation on the microstructure and mechanical improvement of Mg alloys: A review

Icosahedral phase (I-phase) is a relatively excellent strengthening phase in Mg alloys. Depending on their volume fraction, the yield strength of Mg–Zn–Y–Zr alloys can vary from 150 to 450 MPa at room temperature. Recently, the formation of I-phase has been considered as one of the most effective methods for developing high strength lightweight Mg alloys for automotive and aerospace applications. In this review article, a series of research work about I-phase containing Mg alloys have been systematically investigated including I-phase formation mechanism and their effects on mechanical properties of Mg alloys. Particular emphases have been given to: (1) Structure of I-phase and its orientation relationship with the a-Mg matrix. (2) Influence of alloying elements and solidification conditions on I-phase formation. (3) Effects of I-phase on microstructural evolution and mechanical improvement of Mg–Zn–Y–(Zr) alloys. Moreover, the applications of I-phase for the mechanical improvement of other Mg alloys such as AZ91 and super-lightweight Mg–Li alloys are also reviewed.