LaNi5电子结构与成键特征

利用电荷自治离散变为Xα（SCC－DV－Xα）方法计算了LaNi5及其氢化物的电子结构,分析了LaNi5合金氢化物中氢原子与合金元素的成键方式。合金中氢化物形成元素与非形成元素的作用机理。在LaNi5的氢化物中,Ni 4p与H ls轨道作用形成共价键,Ni原子与La原子也有轨道高域成键,但随氢原子的进入而减弱,吸氢使LaNi5的a轴比c轴更容易发生变化。     

替代元素在储氢合金LaNi4M中的作用机理

利用电荷自洽离散变分Xα(SCC-DV—Xα)方法计算了LaNi4M(M=Al,Co,Cu,Mn)及其氢化物的电子结构,分析了LaNi4M合金中替代元素的作用机理。结果发现：在LaNi4M系中,替代元素最外轨道的电荷量与平台氢压有很大关系,Ni(1)4p轨道在深势井处出现的成键峰是合金平台氢压降低的主要特征。     

钛合金固态相变的归纳与讨论(Ⅱ)——共析和有序化转变

研究了少量Al替代Mg(x=0.1)对La2Mg1-xAlxNi7.5Co1.5贮氢合金电化学循环稳定性的影响.经过充放电循环后,La2Mg1-xAlxNi7.5Co1.5(x=0.0,0.1)合金中的LaNi3相和αLa2Ni7相仍然保持PuNi3型结构和Ce2Ni7型结构,没有发生变化,此外,在这2种合金中出现少量新的物相La(OH)3,Mg(OH)2和Ni.LaNi3相和αLa2Ni7相吸氢形成氢化物后也保持PuNi3型结构和Ce2Ni7型结构.La2MgNi7.5Co1.5吸氢后,LaNi3相和αLa2Ni7相晶胞均呈各向异性膨胀,但LaNi3相的各向异性膨胀程度及晶胞体积膨胀率明显大于αLa2Ni7相.相比La2MgNi7.5Co1.5氢化物,Al替代Mg对La2Mg0.9Al0.1Ni7.5Co1.5氢化物中的αLa2Ni7相吸氢体积膨胀的抑制作用很小,但Al替代Mg使该氢化物中LaNi3相的c轴膨胀率和晶胞体积v的膨胀率均明显降低.电化学吸放氢循环后合金的粒径变化及形貌观察表明,La2Mg0.9A10.1Ni7.5Co1.5合金的抗粉化能力优于La2MgNi7.5Co1.5合金,这是Al替代Mg改善La2MgNi7.5Co1.5合金电极电化学循环稳定性的重要原因.     

ZrMn2和TiMn2的电子结构与成键特征

利用电荷离散变分Xα(SCC-DV-Xα)方法计算了ZrMn2和TiMn2及其氢化物的电子结构,分析了电子结构对吸氢性能的影响.结果表明:在ZrMn2氢化物中,H原子与Mn原子的成键作用强于H原子与Zr原子之间的相互作用;在TiMn2H中,H原子也是主要与Mn的3p轨道成键,但与Ti的3p轨道也有一定的相互作用;H与Ti的3p轨道的弱键作用减弱了H与Mn的3p轨道的相互作用;吸氢使ZrMn2的c轴比a轴更容易产生变化.     

RENi5及其氢化物电子结构与吸氢性能的相关性研究

利用电荷自洽离散变分Ｘα（ＳＣＣ－ＤＶ－Ｘα）方法计算了ＲＥＮｉ５（ＲＥ＝Ｌａ,Ｃｅ,Ｐｒ,Ｎｄ）及其氢化物的电子结构,分析了电子结构对吸氢性能的影响。结果表明：ＲＥＮｉ５氢化物的稳定性与氢原子的电荷转移密切相关,进入Ｈ１ｓ轨道的电荷增大,将会降低其稳定性;Ｎｉ３ｄ轨道不与氢原子作用,而与ＲＥ４ｆ轨道有较强的成键作用,但这种作用在吸氢后被明显减弱;ＲＥＮｉ５平台氢压随着相应氢化物Ｆｅｒｍｉ能级的提     

Ca，Pd，Sn，La对MgH2电子结构的影响

采用基于第一原理的离散变分方法(DVM),研究了Ca,Pd,Sn,La等原子替代镁氢化物MgH2原子团簇中心Mg原子对镁氢化物电子结构及其成键特性的影响.通过分析晶体轨道重叠集居数(COOP),键序(BO)和键差分电荷密度等计算结果表明Ca,Pd,Sn,La等原子对关系到Mg(M)H2结构稳定性的Mg-H键具有明显影响;它们最近邻镁原子周围的电荷密度重新分布并具有明显的各向异性,当M是Ca,Pd,La时,其最近邻Mg和H之间键序变化不大,稍有增加,当M是Sn时,则大幅减弱,其逐增顺序为Sn＜La＜Pd＜Ca;而且,对其它位置Mg与氢之间相互作用也有一定程度的影响.     

La0.7Mg0.3Ni2.55-xCo0.45Alx(x=0～0.4)贮氢合金的循环稳定性

为了提高La-Mg-Ni系贮氢合金的循环稳定性,以Al部分替代Ni,采铸造及快淬工艺制备了La0.7Mg0.3Ni2.55-xCo0.45Alx(x=0,0.1,0.2,0.3,0.4)电极合金,研究了Al替代量及快淬工艺对合金微观结构及电化学循环稳定性的影响。X射线衍射分析结果表明:铸态及快淬态合金具有多相结构,包括(La,Mg)Ni3相、LaNi5相和一定量的LaNi2相;Al替代使铸态合金中LaNi2相的量显著增加,但对快淬态合金中LaNi2相的相丰度影响不显著。电化学测试结果表明:随Al替代量的增加,合金的循环寿命大幅度提高;快淬处理可以提高合金的循环寿命,但随Al替代量的增加,淬速对循环寿命的影响减小。     

铸态及快淬态La-Mg-Ni系(PuNi3型)贮氢合金的循环稳定性

用铸造及快淬工艺制备了La-Mg-Ni系(PuNi3型)La2Mg(Ni0.85Co0.15)9Bx(x=0～0.2)贮氢合金,分析测试了铸态及快淬态合金的微观结构与循环稳定性,研究了硼及快淬工艺对合金微观结构及电化学循环稳定性的影响.结果表明,铸态合金具有多相结构,包括(La,Mg)Ni3相和LaNi5相,一定量的LaNi2相及微量的Ni2B相,经大于15 m/s淬速快淬处理后Ni2B相消失,并且其它相的相对量随淬速的变化而变化.硼的加入提高了铸态及快淬态合金的循环稳定性,但其作用机理完全不同.合金的循环寿命随淬速的增加而增加,但快淬工艺对La-Mg-Ni系贮氢合金循环寿命的改善非常有限.     

贮氢材料VHx(x=0,1,2)电子结构的DV-Xα研究

利用电荷自洽离散变分Xa(SCC-DV-Xa)方法计算了钒基固溶体中钒氢反应前后钒及其氢化物(VHx,x=0,1,2)的电子结构.对净电荷、键级和电子密度差的分析表明:VH和VH2中V-H键之间既有离子性又有共价性的相互作用.VH2中V-H之间的键级比VH中V-H之间的键级小,说明VH2中的H容易释放出来.对能级结构、态密度和价轨道集居数的分析表明,氢化物VH中是V的4s轨道和H的1s轨道作用成键;氢化物VH2中是V的4s、3d轨道和H的1s轨道作用成键;VH比VH2的费米能级低,说明VH更稳定.解释了VH2中的氢不能全部放出的原因.     

Co掺杂镧镍合金及氢化物的第一性原理研究

采用基于密度泛函理论(Density functional theory’DFT)的总体能量和平面波赝势方法,计算了LaNi5-xCox(x=0, 0.5)贮氢合金及其氢化物的晶体结构、电子结构和成键特性,获得了其总体能量、能带结构、态密度以及Mulliken布居值;计算结果表明：在LaNi5合金中,Ni2c与La原子间的相互作用大于Ni3g与La原子间的相互作用,Ni2c－Ni2c和Ni3g－Ni3g原子间存在明显的共价作用。合金中引入Co原子和H原子后,Ni2c－Ni2c和Ni3g－Ni3g相互作用明显减弱。H与Ni3g之间共价作用明显大于H与Ni2c间作用,即在四面体中引入H后,晶格膨胀导致Ni2c原子向外移动,使合金a轴膨胀大于c轴膨胀     

RHEOLOGY FEATURE OF SIMPLE METAL MELT

The rheology feature of Sb, Bi melt and alloys was studied using coaxial cylinder high-temperature viscometer. The results showed that the curve of torsion-rotational speed for Sb melt presents a linear relation in all measured temperature ranges, whereas for the Bi melt, the curve presents obvious non-Newtonian feature within the low temperature range and at relative high shear stress. The rheology feature of Sb80Bi20 and Sb20Bi80 alloy melts was well correlated with that of Sb and Bi, respectively. It is considered that the rheology behavior of Sb melt plays a crucial role in Sb80Bi20 alloy and that of Bi melt plays a crucial role in Sb20Bi80 alloy.     

Microstructures and Mechanical Properties of a Newly Developed Austenitic Heat Resistant Steel

The effect of heat treatment on the microstructures and mechanical properties of a newly developed austenitic heat resistant steel(named as T8 alloy) for ultra-supercritical applications have been studied. Results show that the main phases in the alloy after solution treatment are γ and primary MX. Subsequent aging treatment causes the precipitation of M_(23)C_6 carbides along the grain boundaries and a small number of nanoscale MX inside the grains. In addition, with increasing the aging temperature and time, the morphology of M_(23)C_6 carbides changes from semi-continuous chain to continuous network.Compared with a commercial HR3C alloy, T8 alloy has comparable tensile strength, but higher stress rupture strength. The dominant cracking mechanism of the alloy during tensile test at room temperature is transgranular, while at high temperature, intergranular cracking becomes the main cracking mode, which may be caused by the precipitation of continuous M_(23)C_6 carbides along the grain boundaries. Typical intergranular cracking is the dominant cracking mode of the alloy at all stress rupture tests.     

The 15th Global Foundry Sourcing Conference 2014held in Qingdao China

Organized by Suppliers China Co., Ltd and co-organized by the National Technical Committee 54 on Foundry of Standardization Administration of China, the 15th Global Foundry Sourcing Conference 2014 （hereinafter referred to as FSC 2014） was successfully held on Sep. 23rd in Grand Regency Hotel, Qingdao. More than 500 delegates from home and abroad attended this conference, including over 130 purchasers from 20 countries and 380 domestic and foreign suppliers.     

Secondary Recrystallization Behaviors of Grain-Oriented 6.5 wt% Silicon Steel Sheets Produced by Rolling and Nitriding Processes

By rolling and nitriding processes, 0.23- to 0.3-mm-thick grain-oriented 6.5 wt% silicon steel sheets were produced. The core losses of grain-oriented 6.5 wt% silicon steel at frequencies ranging from 400 Hz to 20 k Hz were lower than that of the grain-oriented 3 wt% silicon steel with the same thickness by 16.6–35.8%. The secondary recrystallization behavior was investigated by scanning electron microscopy, energy-dispersive spectroscopy, and electron backscattered diffraction. The results show that the secondary recrystallization in high-silicon steel sheets develops more completely as the nitrogen content increases after nitriding, secondary recrystallized grain sizes become larger, and the sharpness of Goss texture increases. Because more {110}116 grains in the subsurface and the central layer of the sheets have a lot of 20°–45° high-energy boundaries in addition to Goss grains, {110}116 can be the main component through selective growth during secondary recrystallization when the inhibitor quantity is not enough and inhibitor intensity is weaker. The increases in nitrogen content can increase the inhibitor intensity and hinder abnormal growth of a mount of {110}116 grains and therefore enhance the sharpness of Goss texture.     

LASER CLADDED TiCN COATINGS ON THE SURFACE OF TITANIUM

Laser cladded coatings of TiCN were produced on the surface of titanium. To obtain the optimal techniques, several conditions were tested by varying the laser scanning rate. The choice of shielding gas was also studied. The cladded coatings were then evaluated from the surface mechanics point of view based on their microhardness. The microstructure of some interesting samples was investigated by optical micrographs (OM). The results showed that under the condition of fixed pulse frequency and pulse width, the laser scanning rate and the shielding gas are the main factors influencing the components of coatings. TiCN coatings were decompounded and oxidized during the cladding process in the condition of no shielding gas of N2. X-ray diffraction results indicated that the composite coatings composed of TiCN, TiC, Ti2N, and TiO2 were produced using appropriate techniques. The results indicated that the best condition in terms of the surface microhardness is obtained when the scanning rate is 1.5mm / s, the pulse frequency is 15Hz, the pulse width is 3.0ms, and N2 is chosen as the shielding gas. The microhardness of the composite coatings is about 1331kg · mm - 2, which is about 4 times that of the substrate. The optical micrographs indicated that the cladding zone is made up of TiCN, TiO2, and some interdendritic Ti, but the diffusion zone mainly consists of the dendrites phase, and the cladded depth is about 80m, which is more than 2 times that of the laser nitrided sample. There were no microcracks or air bubbles in the cladded sample, which was cladded using the above optimal techniques.     

Effects of Post-weld Heat Treatment on Microstructure,Mechanical Properties and the Role of Weld Reinforcement in 2219 Aluminum Alloy TIG-Welded Joints

In as-welded state, each region of 2219 aluminum alloy TIG-welded joint shows diff erent microstructure and microhardness due to the diff erent welding heat cycles and the resulting evolution of second phases. After the post-weld heat treatment, both the amount and the size of the eutectic structure or θ phases decreased. Correspondingly, both the Cu content in α-Al matrix and the microhardness increased to a similar level in each region of the joint, and the tensile strength of the entire joint was greatly improved. Post-weld heat treatment played the role of solid solution strengthening and aging strengthening. After the post-weld heat treatment, the weld performance became similar to other regions, but weld reinforcements lost their reinforcing eff ect on the weld and their existence was more of an adverse eff ect. The joint without weld reinforcements after the post-weld heat treatment had the optimal tensile properties, and the specimens randomly crack in the weld zone.     

Microstructure and Mechanical Properties of X80 Pipeline Steel Joints by Friction Stir Welding Under Various Cooling Conditions

X80 pipeline steel plates were friction stir welded(FSW) under air, water, liquid CO_2 + water, and liquid CO_2 cooling conditions, producing defect-free welds. The microstructural evolution and mechanical properties of these FSW joints were studied. Coarse granular bainite was observed in the nugget zone(NZ) under air cooling, and lath bainite and lath martensite increased signifi cantly as the cooling medium temperature reduced. In particular, under the liquid CO_2 cooling condition, a dual phase structure of lath martensite and fi ne ferrite appeared in the NZ. Compared to the case under air cooling, a strong shear texture was identifi ed in the NZs under other rapid cooling conditions, because the partial deformation at elevated temperature was retained through higher cooling rates. Under liquid CO_2 cooling, the highest transverse tensile strength and elongation of the joint reached 92% and 82% of those of the basal metal(BM), respectively, due to the weak tempering softening. A maximum impact energy of up to 93% of that of the BM was obtained in the NZ under liquid CO_2 cooling, which was attributed to the operation of the dual phase of lath martensite and fi ne ferrite.     

INDUSTRY NEWS

China Securities News reported on March 21, 2014： Guangdong Hongtu Wuhan Die Casting Co., Ltd. （Wuhan Hongtu）, a wholly owned subsidiary of Guangdong Hongtu Technology （Holdings） Co., Ltd., held a groundbreaking ceremony recently. With the registered capital of 50 million Yuan, Wuhan Hongtu has a total land area of 100,000 square meters and a plant construction area of 72,000 square meters. It is expected to have a production capacity of about 30,000 tonnes of aluminum castings annually after it is put into production.     

Microstructure,Mechanical Properties and Corrosion Behavior of Extruded Mg–Zn–Ag Alloys with Single-Phase Structure

Mg–Zn–Ag alloys have been extensively studied in recent years for potential biodegradable implants due to their unique mechanical properties,biodegradability and biocompatibility.In the present study,Mg–3Zn-x Ag(wt%,x=0.2,0.5 and0.8)alloys with single-phase crystal structure were prepared by backward extrusion at 340°C.The addition of Ag element into Mg–3Zn slightly influences the ultimate tensile strength and microstructure,but the elongation firstly increases from12%to 19.8%and then decreases from 19.8%to 9.9%with the increment of Ag concentration.The tensile yield strength,ultimate tensile strength and elongation of Mg–3Zn–0.2Ag alloy reach up to 142,234 MPa and 19.8%,respectively,which are the best mechanical performance of Mg–Zn–Ag alloys in the present work.The extruded Mg–3Zn–0.2Ag alloy also possesses the best corrosion behavior with the corresponding corrosion rate of 3.2 mm/year in immersion test,which could be explained by the single-phase and uniformly distributed grain structure,and the fewer twinning.