Mg-Zn-Y-La合金中二元相的电子结构和力学性质的第一性原理计算（英文）

为了研究稀土元素对镁锌合金性能的影响,利用基于第一性原理计算的平面波赝势方法,对Mg_2Y、Mg_2La和Mg_3La的结构稳定性、电子结构和力学性能进行了计算和分析。形成热和结合能的计算结果表明,Mg_3La具有最强合金化能力,而Mg_2La具有最强的结构稳定性。通过电子态密度(DOS),电子占据数和差分电荷密度分析了结构的稳定机制。计算了3种结构的弹性常数,并进一步得到了体模量B,剪切模量G,杨氏模量E和泊松比γ等。计算结果表明:Mg_2Y具有最强的抵抗变形能力,Mg_3La具有最强的刚度和抵抗剪切变形能力,而Mg_2La塑性最强。进一步分析表明Mg_2Y和Mg_2La为延性相,而Mg_3La为脆性相。此外,硬度和熔点的计算结果表明,3种金属间化合物中,Mg_3La的硬度最大,Mg_2Y的熔点最高。     

zA62镁合金中AB_2型金属间化合物的结构稳定性与弹性性能的第一原理计算

采用基于密度泛函理论Castep和Dmol程序软件包, 计算了ZA62镁合金中AB₂型金属间化合物 MgZn₂, Mg₂Sn和MgCu₂的结构稳定性、弹性性能与电子结构. 合金形成热和结合能的计算结果显示:  Mg₂Sn具有最强的合金化形成能力, 而MgCu₂结构最稳定; 体模量(B)、弹性各向异性系数(A)、Young's模量(E)、剪切模量(G)和Poisson比(ν)的计算结果表明: MgZn₂和MgCu₂为延性相, 而Mg₂Sn为脆性相, MgZn₂的塑性最好; 采用弹性常数、体模量和结合能的经验公式计算金属间化合物的熔点, 实验值均在采用弹性常数(±300 K)和体模量(±500 K)计算熔点预测的范围内, 采用弹性常数比采用体模量和结合能预测熔点的平均相对误差小, 其中采用弹性常数计算Mg₂Sn的熔点与对应的实验值十分接近, 相对误差仅为0.31%. 不同温度下热力学性质的计算结果表明, 在298-573 K温度范围内, MgCu₂的Gibbs自由能始终最小, 其结构热稳定性最好, 结构稳定性的强弱顺序并不随温度的升高而消失; 而对MgZn₂和Mg₂Sn, 以475 K为临界, 结构稳定性的强弱顺序随温度的升高发生了变化; 态密度和Mulliken电子占据数的计算结果表明: MgCu₂ 结构最稳定的原因主要在于体系在Fermi能级以下区域成键电子存在强烈的离子键作用.     

Mg17Al12、Al2Y及Al2Ca相稳定性与弹性性能第一原理研究

采用基于密度泛函理论的Castep和Dmol程序软件包,计算了Mg17Al12、Al2Y及Al2Ca相的结构稳定性、弹性性能与电子结构。形成热和结合能计算结果表明:Al2Y具有最强的合金化形成能力和结构稳定性;热力学性质计算结果表明:在298~573 K温度范围内,Al2Y的Gibbs自由能始终最小,其结构热稳定性最好,Al2Ca次之,Mg17Al12最差,Y和Ca合金化Mg-Al系合金形成Al2Y及Al2Ca利于提高镁合金的高温抗蠕变性能;弹性常数的计算结果表明:3种金属间化合物均为脆性相,Mg17Al12的塑性最好;采用弹性常数计算结果预测的Al2Y熔点最高,其结构热稳定性最好。态密度和Mulliken电子占据数的计算结果表明:Al2Y结构最稳定的原因,主要源于体系在Fermi能级以下区域成键电子存在强烈的共价键作用。     

Mg-Al-Sn-Y合金中二元相的电子结构与弹性性质的第一原理计算

采用基于密度泛函理论的CASTEP程序包,计算了Mg-Al-Sn-Y合金中Mg_(17)Al_(12),Mg_2Sn和Al_2Y相的结构稳定性、电子结构和弹性性能等。合金形成热△H和结合能E_(coh)的计算结果表明,Al_2Y相具有最强的合金化能力与体系结构稳定性。电子结构的分析结果解释了这3种金属间化合物的结构稳定性机制和脆性本质。计算出了Mg_(17)Al_(12),Mg_2Sn和Al_2Y三相的3个独立的弹性常数,并进一步得出了体模量、剪切模量、杨氏模量、泊松比等。分析表明Mg_(17)Al_(12),Mg_2Sn和Al_2Y三相均为脆性相,其中Al_2Y最脆且最硬。     

离心铸造和热轧对Mg-10Gd-3Y-1Sn合金组织和机械性能的影响

采用离心铸造及热轧工艺制备Mg-10Gd-3Y-1Sn合金,利用X射线衍射、光学显微镜、扫描电子显微镜和拉伸试验对该合金的组织和力学性能进行了研究。结果表明：离心铸造Mg-10Gd-3Y-1Sn合金由α-Mg、Mg₂₄(Gd, Y)₅、Mg₂(Sn, Y)₃Gd₂和Mg₃(Gd, Y)相组成。随着离心半径和离心转速的增大,Mg-10Gd-3Y-1Sn合金的晶粒尺寸逐渐减小,抗拉伸强度逐渐增大。在700 r/min下制备的热轧试样在室温下极限抗拉伸强度为304 MPa,在300 ℃下极限抗拉伸强度为296 MPa。Mg₂₄(Gd, Y)₅、Mg₂(Sn, Y)₃Gd₂和Mg₃(Gd, Y)相具有优异的热稳定性,因而Mg-10Gd-3Y-1Sn合金具有优异的高温抗拉伸强度。     

Fe-RE(Y、La和Ce)合金中相稳定性和固溶度的第一性原理研究

合金元素的固溶度对于新型合金的设计和合金动力学过程的研究具有重要的作用。本文利用密度泛函理论,计算了Fe-RE二元化合物的基态,确定了Fe-Y和Fe-Ce体系的稳态和亚稳态结构。计算结果表明,Fe-Y的稳定结构为Fe₁₂Y.tI26、Fe₁₇Y₂.hP38和Fe₂Y.cF24,Fe-Ce的稳定结构为Fe₁₇Ce₂.hP38、Fe₁₉Ce₅.hR24和Fe₂Ce.cF24。基于稀格子气统计热力学理论,利用第一性原理计算得到了稀土元素在α-Fe中随温度变化的固溶度曲线。结果显示,稀土Y、La和Ce元素在α-Fe中的固溶度为S_La>S_Ce>S_Y,这一趋势对应于三者在α-Fe中的溶解形成焓关系H_sol(La)< H_sol(Ce)< H_sol(Y).     

Zr-Be二元体系金属间化合物结构、电子、力学和热力学性能的第一性原理研究

基于密度泛函理论和广义梯度近似（GGA）方法,对Zr-Be二元合金中金属间化合物ZrBe₂、ZrBe₅、ZrBe₁₃和Zr₂Be₁₇的结构、电子、力学和热力学性能进行了第一性原理计算。优化后的0 K点阵参数与已有的实验结果基本一致,证明了计算的可靠性。通过计算得到的形成焓和结合能表明,所有的金属间化合物都能在0 K自发形成,其中ZrBe₅的合金化能力最强,ZrBe₂的结构稳定性最好。随后,电子态密度（DOS）也被用于了解金属间化合物的稳定性。采用应力-应变法计算了这些金属间化合物的独立弹性常数。在此基础上,利用Voigt-Reuss-Hill近似推导出了多晶材料的体模量B、剪切模量G、杨氏模量E、泊松比ν和各向异性A等力学参数。此外,利用Pugh准则、泊松比和柯西压力对金属间化合物的延性行为进行了分析。在热力学性能方面,除了利用准调和近似（QHA）计算晶格振动能量、体模、热膨胀系数和比热随温度变化外,所有的声子色散曲线都说明了这些金属间化合物的动态稳定性。     

从吸附角度观察Mg-Ca合金中Mg2Ca和 α-Mg的氧化：DFT研究

基于DFT计算O₂在α-Mg（0001）和Mg₂Ca（0001）上的吸附过程,以探明Mg-Ca合金中的α-Mg和Mg₂Ca氧化机理。结果表明,在吸附过程中,O₂与α-Mg和Mg₂Ca有很强的相互作用,且均为化学吸附,但Mg₂Ca的吸附结构不如α-Mg的吸附结构稳定。在氧化过程中,O₂与α-Mg和Mg₂Ca中的Ca和Mg原子发生反应,形成Mg-Ca-O氧化膜,从而提高Mg-Ca合金的抗氧化性。但Mg₂Ca的吸附结构稳定性比α-Mg差,因此Mg₂Ca形成的氧化膜对基体的保护作用比α-Mg弱。     

Al-15wt.%Mg2Si复合材料中二元相的研究

原位内生法制备Al-15wt%Mg₂Si复合材料,其中二元相成分的研究很少,本文通过XRD测试方法,定性和定量的分析材料中的相成分和相含量。利用Reflex模拟Al-Mg-Si系合金的XRD衍射图谱,并与XRD测试结果对比。利用CASTEP中基于密度泛函理论的第一性原理方法,对Al-Mg₂Si复合材料中的Mg₂Si相和Mg₁₇Al₁₂相的平衡晶格常数,热力学参数和弹性性质做了系统的研究,分析两相的稳定性和力学性能。XRD分析结果显示,Al-15wt%Mg₂Si复合材料中仅含有α-Al相和Mg₂Si相,且Mg₂Si相的质量分数为14.9wt.%。模拟与实验中,相同晶面指数的XRD标定值相差很小,实验值验证了模拟值的可靠性。模拟值证实Al-Mg₂Si复合材料中,理论上只形成α-Al相和Mg₂Si相。CASTEP计算结果表明,Al-Mg₂Si复合材料中的Mg₂Si相较Mg₁₇Al₁₂相易于形成,且稳定性较好。Mg₂Si相的弹性模量E,剪切模量G,体模量B均大于Mg₁₇Al₁₂相,Mg₂Si相的力学性能较好,但脆性较大,且塑性较差。     

Nb2Al (100)表面的电子结构和相对稳定性

采用基于密度泛函理论的第一性原理计算,研究了Nb₂Al(100)表面不同终止端的电子结构、表面能和热力学性质。计算结果表明,由于表面弛豫和表面态的形成,所有终止端表面的电子结构均表现出增强的金属性质和减弱的共价性质。根据不同终止端表面的表面能计算,分析了非化学计量比表面的稳定性。在富含Nb和Al的条件下,C终止端表面(Nb₂₂Al₁₂)是热力学最稳定的表面。此外,计算了Nb₂Al(100)表面的功函数,表明该表面获得和失去电子的能力与形成前的纯元素表面相似。     

超细晶铁素体钢的力学性能及成形性能研究

采用形变强化铁素体相变超细晶轧制工艺,获得了750MPa级超细晶铁素体钢板,其超细晶铁素体体积比高达93%,晶粒尺寸仅为1μm,并具有优异的成形性能。对超细晶铁素体钢组织的精细分析发现,因铁素体晶界随晶粒超细化而减薄,使得其晶界对材料的力学性能具有双重影响,一方面,屈服强度随着晶界总长度的增加而提高;另一方面,又因晶界减薄而降低。研究表明,超细晶铁素体钢的组织性能关系虽然与霍尔-佩奇关系相吻合,但存在较大偏差,主要表现为斜率显著下降。文章对斜率下降的原因进行了机理分析。     

Mechanical properties and energy absorption properties of aluminum foam-filled square tubes

Longitudinal and transverse mechanical properties and energy absorption properties of foam-filled square tubes under quasi-static loading conditions were studied. The foam-filled thin-walled square tube was fabricated with aluminum tube as its shell and closed-cell Al-Mg alloy foam as its core. The results indicated that the plateau region of the load-displacement curve exhibited a marked fluctuant serration which was clearly related to the formation of folds. The longitudinal deforming mode of foam-filled square tube was the same as that of the empty tube, but the fold number of foam-filled square tube was more than that of the empty tube. The longitudinal compression load and energy absorption value of foam-filled square tube were higher than the sum of that of aluminum foam (alone) and empty tube (alone) due to the interaction between tube and filler. In transverse direction, the compression load and energy absorption ability of foam-filled square tubes were significantly lower than those in longitudinal direction.     

SAW焊缝性能研究

介绍了埋弧焊焊接材料匹配的方法和途径；就焊接材料-坡讨对焊缝化学成分、热处理对焊缝组织和性能的影响进行了对比试验。从焊缝金属的强化途径、化学构成、组织和热处理种类等方面探讨了影响焊缝金属性能的因素，提出了获得等强焊缝的途径。     

Mechanical properties of polyaniline

In spite of extensive electrical characterization of polyaniline, the information on its mechanical properties is missing in the literature. Complex Young's modulus of polyaniline compressed into pellets was measured at room temperature and an influence of preparation conditions of the polyaniline pellets on mechanical properties was studied. Young's modulus of PANI hydrochloride pellets was 0.9 ± 0.2 GPa and that of polyaniline base 1.3 ± 0.2 GPa. These values are comparable with common polymers, such as bulk polystyrene, 1.8 ± 0.1 GPa, or compressed polystyrene powder, 0.80 ± 0.02 GPa. Modulus of polyaniline is independent of the compression pressure above 300 MPa, the time of compression had no effect.     

Zn对铸态Mg-Mn合金力学性能和腐蚀性能的影响

研究Zn对Mg-Mn合金微观组织、力学性能和在Hank’s溶液中腐蚀性能的影响。结果表明：Zn可以明显细化Mg—Mn合金的铸态组织,当合金中Zn含量（质量分数）为3％时,合金的晶粒尺寸由700-900μm减小到50-80μm。合金的力学性能也随Zn含量的增加而显著提高;Zn含量为3％时,拉伸强度提高128．8MPa,屈服强度提高42．6MPa,伸长率提高1倍多。在Mg-Mn合金中加入1％-2％的Zn,能够增强Mg-Mn合金钝化膜的稳定性,使Mg-Mn合金腐蚀速度显著降低。但是,当Zn含量增至3％时,钝化膜变得不稳定,腐蚀速度增加,耐蚀性能降低。     

Tribological properties of TiAlN-coated cermets

Ti(C,N)-based cermets were coated with TiAlN using multi-arc ion plating technology. Sliding wear tests were performed on the coated cermets. The microstructure and morphologies of the coated cermets before and after friction and wear tests were characterized. The results show that the TiAlN coating surface was smooth and its root mean square roughness was 16.6 nm. The hardness (HK) of TiAlN coating layers reached approximately 3200 and the critical load (L _c) under which the coating failure occurred was 59 N. The sliding wear test results show that the friction coefficients of the TiAlN-coated cermets were lower than that of the cermets without any coating. Under the same load, the adhesion phenomenon of the counterpart materials on the specimens was improved and the mean friction coefficient increased with increasing sliding velocity. When the sliding velocity was 0.26 m·s⁻¹, the mass of the coated cermets reduced. At the same sliding velocity, the average friction coefficient of the TiAlN-coated cermets was lower under a higher load. The wear mechanisms of the TiAlN-coated cermets were mainly adhesive and abrasive wear.     

Mechanical properties of oxide scales

At high temperatures most alloys rely on the protective effect of oxide scales formed by the reaction between oxygen from the environment and components of the alloy. The protective effect of these scales may, however, be impaired if stresses lead to cracking or spalling. Therefore, the mechanical properties of the scales play a vital part in protection, in particular under service conditions of the materials where the presence of stresses cannot be excluded. The paper provides a survey of the existing models that describe the mechanical properties of scales (the emphasis being on mechanical scale failure), the measuring techniques and the data. It will be demonstrated that, in the case of tensile conditions, the situation is relatively well understood and that a fair amount of data exists. With regard to compressive conditions scale failure consists of a combination of different failure steps, which can each be described by a quantitative model, but there is still clearly a need for experimental verification. While the measuring techniques for the properties under tensile stresses are fairly well developed, those for the behavior under compressive stresses, in particular those characterizing scale adhesion, are still under discussion and relatively few experimentally determined data are available in this case. Nevertheless, existing knowledge can be put to good use in assessing scale behavior under the effect of stresses, based on the models and data given in the paper.