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Investigation of the effects of misch metal in RS Al-Fe-V-Si-Mm nanocrystalline alloys by PAT 被引量:1
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作者 JIAWei XIONGLiangyue TSENGMeiguang 《Rare Metals》 SCIE EI CAS CSCD 2004年第2期147-151,共5页
The positron lifetime spectra of severalAl_(93.3-x)Fe_(4.3)V_(0.7)Si_(1.7)Mm_x (x = 0.5%, 1.0%, 3.0%, atom fraction) alloys with differentcontent of misch metal prepared by rapid solidification were measured, and the ... The positron lifetime spectra of severalAl_(93.3-x)Fe_(4.3)V_(0.7)Si_(1.7)Mm_x (x = 0.5%, 1.0%, 3.0%, atom fraction) alloys with differentcontent of misch metal prepared by rapid solidification were measured, and the variations on theinterfacial defects with the content of misch metal were revealed by an analysis of the lifetimeresults. The interface characteristics derived from the lifetime results could be used to give asatisfactory interpretation of the dependence of mechanical properties on the content of mischmetal. 展开更多
关键词 NANOCRYSTALLINE the effect of misch metal positron spectroscopies Al alloy
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Preparation and Mechanical Properties of Misch Metal Based Bulk Metallic Glasses 被引量:3
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作者 武晓峰 邱克强 +2 位作者 孟力凯 赵威 索忠源 《Journal of Rare Earths》 SCIE EI CAS CSCD 2005年第6期727-731,共5页
The formation, thermal stability and mechanical properties of Misch metal (Mm)-based alloy bulk metallic glasses (BMGs) with composition of Mm55Al25Cu10Ni5Co5 were investigated by means of X-ray diffraction, diffe... The formation, thermal stability and mechanical properties of Misch metal (Mm)-based alloy bulk metallic glasses (BMGs) with composition of Mm55Al25Cu10Ni5Co5 were investigated by means of X-ray diffraction, differential scanning calorimetry, differential thermal analysis and compression test. The results indicate that the Mm-based BMGs exhibit a distinct glass transition and a wide supercooled liquid region Δ Tx( 〉 60 K) before crystallization. The alloy can be fabricated into bulk glassy form of 3 mm in diameter by copper mold casting methods. Compared with the La55Al25Cu10 Ni5Co5 BMG, the Mm55Al25Cu10Ni5Co5 BMG shows higher compression fracture strength and lower cost. A new parameter γ and melting temperature Tl are closely correlated with the glass forming ability (GFA) of Mm-based alloys. 展开更多
关键词 bulk metallic glasses misch metal thermal analysis mechanical properties rare earths
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Crystallization Kinetics of Misch Metal Based Bulk Metallic Glasses 被引量:1
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作者 武晓峰 孟力凯 +3 位作者 赵威 索忠源 司颐 邱克强 《Journal of Rare Earths》 SCIE EI CAS CSCD 2007年第2期189-193,共5页
The crystallization kinetics of Mm55Al25Cu10Ni5Co5 bulk metallic glass (BMG) was investigated by means of differential scanning calorimetry (DSC) in the mode of continuous heating or isothermal annealing. It was f... The crystallization kinetics of Mm55Al25Cu10Ni5Co5 bulk metallic glass (BMG) was investigated by means of differential scanning calorimetry (DSC) in the mode of continuous heating or isothermal annealing. It was found that the apparent activation energy Eg, Ex and Ep of the BMG calculated by Kissinger's method were 189.58, 170.68 and 170.41 kJ·mol^-1, respectively, which was bigger than those of La55Al25Cu10Ni5Co5 BMG indicating that thermal stability of the former was higher than that of the latter. The local activation energy obtained using Ozawa equation decreased as crystallization proceeded except for the initial stage. The Avrami exponents were calculated to be in the range of 3.26 - 5.23 for different crystallization stages and isothermal temperatures. This implied that crystallization of Mm55Al25Cu10Ni5Co2 BMG was governed by diffusion-controlled three-dimensional growth with either reduced or increased nucleation rate, depending on isothermal temperature. Inconsistency of thermal stability with glass-forming ability for Mm(La)-Al-Cu-Ni-Co BMGs was discussed. 展开更多
关键词 bulk metallic glasses misch metal thermal analysis crystallization kinetics rare earths
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Influences of Misch Metal on Microstructure and Mechanical Properties of Mg-10Li-4Al Alloy 被引量:1
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作者 巫瑞智 张密林 刘滨 《Journal of Rare Earths》 SCIE EI CAS CSCD 2007年第S1期547-549,共3页
Mg-10Li-4Al and Mg-10Li-4Al-0.6RE alloys were prepared with vacuum induction melting method. The influence of RE on microstructure and mechanical properties was studied with SEM, XRD and tensile tester. The results sh... Mg-10Li-4Al and Mg-10Li-4Al-0.6RE alloys were prepared with vacuum induction melting method. The influence of RE on microstructure and mechanical properties was studied with SEM, XRD and tensile tester. The results showed that, the addition of RE made the α(Mg) phase disappeared and caused the formation of Al3La phase. And it improved both the tensile strength and elongation percentage of alloys. 展开更多
关键词 Mg-Li alloys misch metal MICROSTRUCTURE mechanical properties rare earths
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Effect of Ce-rich misch metal addition on squeeze cast microstructure and mechanical properties of AZ81 alloy 被引量:2
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作者 廖慧敏 龙思远 +1 位作者 郭存宝 朱志兵 《中国有色金属学会会刊:英文版》 CSCD 2008年第A01期44-49,共6页
The effect of cerium-rich misch metal addition on the microstructure and properties of squeeze cast magnesium alloys AZ81 was empirically investigated.The results indicate that the addition of cerium-rich misch metal ... The effect of cerium-rich misch metal addition on the microstructure and properties of squeeze cast magnesium alloys AZ81 was empirically investigated.The results indicate that the addition of cerium-rich misch metal modifies the microstructure gradually.With the increase of the RE addition,the amount of Mg_(17)Al_(12) decreases while that of Al_(11)(RE)_3 increases,accompanied by grain refinement.When the addition reaches 1.5%,the grain refinement becomes obvious.However,when the addition exceeds 2.0%, Al_(11)(RE)_3 phase coarsens into rod shape and the grain size increases.The tensile properties of the AZ81 at both room temperature and 150℃increase with the addition,and reach their optimal values with the addition of 1.5%.Further increase of the addition to above 2.0%decreases the tensile properties considerably.The tensile fracture of the alloy is characterized by the cleavage of the brittle second phases and ductile dimples of the matrix. 展开更多
关键词 AZ81合金 挤压 微观结构 金属合金
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Magnetic properties of misch-metal partially substituted Nd–Fe–B magnets sintered by dual alloy method
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作者 Jie-Fu Xiong Rong-Xiang Shang +7 位作者 Yan-Li Liu Xin Zhao Wen-Liang Zuo Feng-Xia Hu Ji-Rong Sun Tong-Yun Zhao Ren-Jie Chen Bao-Gen Shen 《Chinese Physics B》 SCIE EI CAS CSCD 2018年第7期521-526,共6页
The misch-metal (MM) partially substituted Nd-Fe-B sintered magnets were fabricated by the dual alloy method, and the crystal structure, microstructure, and magnetic properties were analyzed comprehensively. X-ray d... The misch-metal (MM) partially substituted Nd-Fe-B sintered magnets were fabricated by the dual alloy method, and the crystal structure, microstructure, and magnetic properties were analyzed comprehensively. X-ray diffraction (XRD) reveals that the increasing content of the MM has an inconsiderable effect on the crystallographic alignment of the magnets. Grains of the two main phases are uniformly distributed, and slightly deteriorate on the grain boundary. Due to the diffusion between the adjacent grains, the MM substituted Nd-Fe-B magnets contain three types of components with different Ce/La concentrations. Moreover, the first-order reversal curve (FORC) diagram is introduced to analyze the magnetization reversal process, coercivity mechanism, and distribution of reversal field in magnetic samples. The analysis indicates that there are two major reversal components, corresponding to the two different main phases. The domain nucleation and growth are determined to be the leading mechanism in controlling the magnetization reversal processes of the magnets sintered by the dual alloy method. 展开更多
关键词 misch-metal first order reversal curve the dual alloy method magnetization reversal process
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快凝Al-Fe-V-Si-Mm合金中稀土作用的正电子湮没研究 被引量:1
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作者 贾威 熊良钺 +1 位作者 曾梅光 王建强 《金属学报》 SCIE EI CAS CSCD 北大核心 1998年第2期221-224,共4页
测量了几种不同混合稀土(Mm:MischMetal)含量的快凝Al-Fe-V-Si-Mm合金薄带的正电子寿命谱,并分析了这些快凝合金薄带中稀土含量对正电子寿命的影响.
关键词 正电子湮没 混合稀土 AL-FE-V-SI合金 弥散强化
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混合稀土贮氢合金 Mm_x(Ni3.55Co0.75Mn0.4Al0.3)化学配比x对电化学性能的影响 被引量:6
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作者 王超群 靳红梅 +2 位作者 李国勋 应启明 王宁 《电源技术》 CAS CSCD 北大核心 1998年第4期158-160,共3页
研究了成分为Mmx(Ni3.55Co0.75Mn0.4Al0.3)的贮氢合金(0.80≤x≤1.25,Mm为混合稀土金属元素La,Nd,Pr)化学配比x对其电化学性能的影响。在x=0.80~0.95范围内和电流密度为... 研究了成分为Mmx(Ni3.55Co0.75Mn0.4Al0.3)的贮氢合金(0.80≤x≤1.25,Mm为混合稀土金属元素La,Nd,Pr)化学配比x对其电化学性能的影响。在x=0.80~0.95范围内和电流密度为0.2A/g-1下,放电比容量随合金晶胞体积的增大而增加。在相对贫稀土的混合稀土合金中,由于形成了相对不稳定的氢化物相,因而具有较大的电催化活性以及较高的放电比容量,如x=0.80,0.90和0.95的贮氢合金。采用适当化学配比x的混合稀土贮氢合金,电化学性能可以得到很大改善,同时价格也较便宜,具有实用前景。 展开更多
关键词 稀土 贮氢合金 化学配比 放电比 碱性蓄电池
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人肌酸激酶MM同工酶在大肠杆菌中的高效可溶性表达及纯化研究 被引量:6
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作者 黄燕 杨文双 +1 位作者 徐国宾 夏铁安 《临床检验杂志》 CAS CSCD 北大核心 2006年第4期302-305,共4页
目的构建肌酸激酶MM同工酶原核表达系统,纯化重组酶蛋白并对其稳定性进行研究,为其作为参考品或校准品应用于临床奠定基础。方法提取胎儿心肌组织总RNA,反转录扩增人肌酸激酶M亚基基因,构建pET-15b-CK、E.coliBL21(DE3)pLysS原核表达系... 目的构建肌酸激酶MM同工酶原核表达系统,纯化重组酶蛋白并对其稳定性进行研究,为其作为参考品或校准品应用于临床奠定基础。方法提取胎儿心肌组织总RNA,反转录扩增人肌酸激酶M亚基基因,构建pET-15b-CK、E.coliBL21(DE3)pLysS原核表达系统,以异丙基-β-D-硫代半乳糖苷(IPTG)诱导重组蛋白表达。利用重组蛋白的组氨酸标签(H is-tag)进行金属螯合亲和层析纯化,观察重组酶在不同保存条件下的稳定性。结果重组质粒经酶切及测序鉴定与预期相符,诱导表达后细菌裂解液上清酶活性可达280 000 U/L,纯化后SDS-PAGE在分子量45 000处显示单一蛋白条带,在-20℃加入70g/L BSA、1 mmol/L DTT、2 mmol/L EDTA的PBS(pH 7.4)保存体系中,重组酶活性在30 d观察期内基本不变。结论成功表达并纯化了人肌酸激酶MM同工酶,重组酶稳定性良好,初步具备了作为基因工程人源酶校准品的基本特点。 展开更多
关键词 人肌酸激酶mm同工酶 校准品 金属螯合亲和层析 稳定性
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Sr^(2+)和Ba^(2+)水分子体系结构和结合能的从头算和ABEEM/MM研究 被引量:11
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作者 刘燕 王芳芳 +3 位作者 于春阳 刘翠 宫利东 杨忠志 《物理化学学报》 SCIE CAS CSCD 北大核心 2011年第2期379-387,共9页
应用从头算方法和ABEEM/MM浮动电荷分子力场,研究了水合碱土离子团簇Sr2+/Ba2+(H2O)n(n=1-6),构建了离子-水相互作用的ABEEM/MM势能函数,获得了水合离子团簇的稳定结构,计算了结合能.计算结果表明,ABEEM/MM方法的结果和从头算方法的结... 应用从头算方法和ABEEM/MM浮动电荷分子力场,研究了水合碱土离子团簇Sr2+/Ba2+(H2O)n(n=1-6),构建了离子-水相互作用的ABEEM/MM势能函数,获得了水合离子团簇的稳定结构,计算了结合能.计算结果表明,ABEEM/MM方法的结果和从头算方法的结果有很好的一致性.进一步应用ABEEM/MM对Sr2+和Ba2+水溶液进行了分子动力学模拟.对Sr2+水溶液,得到的Sr2+-水中氧原子的径向分布函数的第一和第二最高峰分别位于0.257和0.464nm处,第一和第二水合层的配位水分子数分别为9.2和11.4;对Ba2+水溶液,得到的Ba2+与水中氧原子的径向分布函数的第一和第二最高峰分别位于0.269和0.467nm处,第一和第二水合层的配位水分子数分别为9.9和12.4.这与实验值或其它理论模拟结果有较好的一致性.对比外层的水分子,金属离子的极化作用使得溶液中第一水合层中水分子的O―H键长增长,HOH键角减小. 展开更多
关键词 水合金属离子团簇 离子溶剂化 从头算方法 ABEEM/mm浮动电荷分子力场 相互作用能
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镀铜竹纤维的制备与8mm波衰减性能研究 被引量:3
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作者 陈昕 潘功配 +3 位作者 杨黎飞 赵军 曹传新 许进兴 《兵器材料科学与工程》 CAS CSCD 北大核心 2007年第4期45-47,共3页
为研制一种新型轻质毫米波干扰材料,试验选用竹纤维为基体,以化学镀铜的方式对其进行表面金属化改性,检测了镀铜竹纤维的8mm波衰减性能。结果表明:30mg镀铜竹纤维样品在面密度为0.96g·m-2的条件下的衰减分贝值可达27.3dB;不同工艺... 为研制一种新型轻质毫米波干扰材料,试验选用竹纤维为基体,以化学镀铜的方式对其进行表面金属化改性,检测了镀铜竹纤维的8mm波衰减性能。结果表明:30mg镀铜竹纤维样品在面密度为0.96g·m-2的条件下的衰减分贝值可达27.3dB;不同工艺参数下制备的镀铜竹纤维的8mm波衰减性能有一定差异。金属化竹纤维可望成为一种新型轻质毫米波干扰材料。 展开更多
关键词 8mm微波衰减 竹纤维 金属化 化学镀铜
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急冷Al-Fe-V-Si-Mm合金的穆斯堡尔谱研究
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作者 王建强 晁月盛 +2 位作者 曾梅光 张宝金 陈秀芳 《中国稀土学报》 CAS CSCD 北大核心 1996年第2期146-149,共4页
利用穆斯堡尔谱和X射线衍射研究了4种Al-Fe-V-Si-Mm合金的Fe原子组态。结果表明,添加混合稀土元素后抑制了基体合金Al-Fe-V-Si中α-Al13(Fe,V)3Si弥散粒子相的析出;当稀土含量高达6at%... 利用穆斯堡尔谱和X射线衍射研究了4种Al-Fe-V-Si-Mm合金的Fe原子组态。结果表明,添加混合稀土元素后抑制了基体合金Al-Fe-V-Si中α-Al13(Fe,V)3Si弥散粒子相的析出;当稀土含量高达6at%时,形成Al-Fe-V-Si-Mm非晶态,采用Voigt基函数作了穆斯堡尔谱的合理拟合和分析。 展开更多
关键词 穆斯堡尔谱 急冷技术 铝合金 稀土元素
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熔淬铜辊转速与浇铸温度对MM-Fe-B铸片组织和性能的影响 被引量:1
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作者 王鑫 刘艳丽 +1 位作者 周建军 马强 《磁性材料及器件》 CAS CSCD 2021年第3期25-29,共5页
采用粉末冶金工艺制备烧结MM-Fe-B混合稀土磁体。针对真空感应片铸工艺制备铸片出现的大量"岛状"凸起现象,对浇铸温度和铜辊转速进行优化。采用扫描电子显微镜(SEM)评价MM-Fe-B铸片截面的微观结构。当浇铸温度为1380℃、铜辊... 采用粉末冶金工艺制备烧结MM-Fe-B混合稀土磁体。针对真空感应片铸工艺制备铸片出现的大量"岛状"凸起现象,对浇铸温度和铜辊转速进行优化。采用扫描电子显微镜(SEM)评价MM-Fe-B铸片截面的微观结构。当浇铸温度为1380℃、铜辊转速为42 r/min时获得表面平整度高、富稀土相均匀包围2:14:1主相的柱状晶结构的铸片,解决了MM-Fe-B铸片不易形成柱状晶结构且表面出现大量"岛状"形貌的问题。制备的MM-Fe-B烧结磁体的磁性能为:B_(r)=11.53 kG,H_(cj)=1.405 kOe,(BH)_(max)=12.03 MGOe。 展开更多
关键词 混合稀土烧结磁体(mm-Fe-B) 熔淬 铸片 微观结构 磁性能
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陶瓷/金属复合靶受12.7 mm穿甲燃烧弹侵彻时弹靶破碎特征 被引量:7
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作者 余毅磊 王晓东 +3 位作者 任文科 马铭辉 蒋招绣 高光发 《兵工学报》 EI CAS CSCD 北大核心 2022年第9期2307-2317,共11页
弹靶破碎特征对陶瓷/金属复合装甲的抗弹性能有明显的影响,针对这一现象,进行12.7 mm穿甲燃烧弹垂直侵彻不同陶瓷材料下的陶瓷/金属复合靶板的实验研究。通过观测回收的弹芯及靶体陶瓷宏观破坏形貌,分析不同陶瓷材料与弹芯及陶瓷主要破... 弹靶破碎特征对陶瓷/金属复合装甲的抗弹性能有明显的影响,针对这一现象,进行12.7 mm穿甲燃烧弹垂直侵彻不同陶瓷材料下的陶瓷/金属复合靶板的实验研究。通过观测回收的弹芯及靶体陶瓷宏观破坏形貌,分析不同陶瓷材料与弹芯及陶瓷主要破坏特征之间的关系;通过对碎块的多级筛分称重,开展对不同陶瓷材料下弹芯及陶瓷面板的碎块尺度分布规律的研究。试验结果表明不同断裂韧性对陶瓷和弹的破碎形态及碎块粒径分布有明显影响:当陶瓷的断裂韧性增大时,弹芯小碎片的质量减小,大质量碎片增加,破碎程度减小;陶瓷半锥角增大,径向裂纹减少,陶瓷锥内破碎区碎块尺度呈增大趋势,故整体陶瓷锥破碎区占比提升;弹芯碎块及破碎后的陶瓷碎块粒径累计质量分布符合幂律分布模型。其中弹体碎裂主要分为两个部分,较大的碎块主要是由压剪断裂及应力卸载所导致的拉伸断裂所致,细碎化只发生在弹体头部,主要是由应力波产生的微裂纹与冲击诱发的粒间裂纹相互作用所致;径向裂纹及陶瓷锥是陶瓷冲击破坏的主要表现形式。 展开更多
关键词 陶瓷/金属复合装甲 断裂韧性 碎块尺度 陶瓷锥 12.7 mm穿甲燃烧弹
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改善2Cr13马氏体不锈钢150mm×150mm连铸坯表面质量的工艺实践 被引量:1
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作者 张迎春 成国光 +3 位作者 钱国余 刘敬军 贾育华 邸永田 《特殊钢》 北大核心 2014年第6期38-40,共3页
2Cr13不锈钢(/%:0.16 ~0.25C,≤1.0Si,≤1.0Mn,≤0.035P,≤0.030S,12.0 ~ 14.0Cr)150 mm×150mm铸坯生产流程为铁水预处理-50 t AOD-LF-CCM,缓冷,退火,修磨.工业性试生产结果表明,通过采用粘度(0.58±0.l)Pa·s,碱... 2Cr13不锈钢(/%:0.16 ~0.25C,≤1.0Si,≤1.0Mn,≤0.035P,≤0.030S,12.0 ~ 14.0Cr)150 mm×150mm铸坯生产流程为铁水预处理-50 t AOD-LF-CCM,缓冷,退火,修磨.工业性试生产结果表明,通过采用粘度(0.58±0.l)Pa·s,碱度0.95±0.01,熔点波动范围5℃的结晶器保护渣,拉速从1.3 m/min降至1.1 m/min,振幅从3 mm提高到5 mm,振动频率从139次/min减到137次/min,钢水过热度从35℃降至20~30℃,铸坯收得率达94.07%,消除了铸坯纵向凹陷和裂纹,铸坯缓冷后可直接轧制,可省去铸坯退火、修磨两道工序,降低了生产成本. 展开更多
关键词 2Cr13马氏体不锈钢 铁水预处理-50 t AOD-LF-CCM 150 mm×150 mm连铸坯 表面质量
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Microstructures and Mechanical Properties of Rapidly Solidified Mg-Al-Zn-MM Alloys 被引量:4
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作者 Yeon-Wook Kim 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2008年第1期89-92,共4页
Mg-Al-Zn-M M (misch metal) alloy powders were manufactured by inert gas atomization and the characteristics of alloy powders were investigated.In spite of the low fluidity and easy oxidation of the magnesium melt,th... Mg-Al-Zn-M M (misch metal) alloy powders were manufactured by inert gas atomization and the characteristics of alloy powders were investigated.In spite of the low fluidity and easy oxidation of the magnesium melt,the spherical powder was made successfully with the improved three piece nozzle systems of gas atomization unit. It was found that most of the solidified powders with particles size of less than 50μm in diameter were single crystal and the solidification structure of rapidly solidified powders showed a typical dendritic morphology because of supercooling prior to nucleation.The spacing of secondary denrite arms was deceasing as the size of powders was decreasing.The rapidly solidified powders were consolidated by vacuum hot extrusion and the effects of misch metal addition to AZ91 on mechanical properties of extruded bars were also examined.During extrusion of the rapidly solidified powders,their dendritic structure was broken into fragments and remained as grains of about 3μm in size.The Mg-Al-Ce intermetallic compounds formed in the interdendritic regions of powders were finely broken,too.The tensile strength and ductility obtained in as-extruded Mg-9 wt pct Al-1 wt pct Zn-3 wt pct MM alloy wereσ-(T.S.) =383 MPa andε=10.6%,respectively.All of these improvements on mechanical properties were resulted from the refined microstructure and second-phase dispersions. 展开更多
关键词 Mg alloy Gas atomization misch metal Hot extrusion
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套管液压式φ106mm密封加固系统研究
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作者 丰华 徐朝辉 张震寰 《特种油气藏》 CAS CSCD 2003年第B09期134-136,共3页
针对套管液压式Φ100 mm密封加固系统在实际应用中的缺点,开展了大通径密封加固技术专题研究。研制的套管液压式Φ106 mm密封加固器承压达30 MPa以上,悬挂力达到500kN以上,可下入Φ100 mm小直径分层管柱。现场应用见到了明显的效果,为... 针对套管液压式Φ100 mm密封加固系统在实际应用中的缺点,开展了大通径密封加固技术专题研究。研制的套管液压式Φ106 mm密封加固器承压达30 MPa以上,悬挂力达到500kN以上,可下入Φ100 mm小直径分层管柱。现场应用见到了明显的效果,为提高小直径分采分注管柱寿命创造了条件。 展开更多
关键词 密封加固 金属锚 加固管 套管 密封加固器 大庆油田
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Computational Studies of Photocatalysis with Metal-Organic Frameworks 被引量:2
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作者 Xin-Ping Wu Indrani Choudhuri Donald G.Truhlar 《Energy & Environmental Materials》 2019年第4期251-263,共13页
Metal–organic frameworks (MOFs) as photocatalysts and photocatalyst supports combine several advantages of homogeneous and heterogeneous catalyses, including stability, post-reaction separation, catalyst reusability,... Metal–organic frameworks (MOFs) as photocatalysts and photocatalyst supports combine several advantages of homogeneous and heterogeneous catalyses, including stability, post-reaction separation, catalyst reusability,and tunability, and they have been intensively studied for photocatalytic applications. There are several reviews that focus mainly or even entirely on experimental work. The present review is intended to complement those reviews by focusing on computational work that can provide a further understanding of the photocatalytic properties of MOF photocatalysts. We first present a summary of computational methods, including density functional theory, combined quantum mechanical and molecular mechanical methods, and force fields for MOFs. Then, computational investigations on MOF-based photocatalysis are briefly discussed. The discussions focus on the electronic structure, photoexcitation, charge mobility, and photoredox catalysis of MOFs, especially the widely studied Ui O-66-based MOFs. 展开更多
关键词 COMPUTATION metal doping metal-organic framework PHOTOCATALYSIS QM/mm
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应用ABEEM/MM研究Al(Ⅲ)离子水分子体系
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作者 彭楠 宫利东 《当代化工》 CAS 2012年第9期922-923,929,共3页
采用高水平的从头算方法,对铝离子水分子团簇Al3+-(H2O)n(n=1-6)在MP2/6-31++G(d,p)水平下进行了结构的研究。采用了BSSE校正且在MP2/6-311++G(2d,2p)水平下对能量进行了计算,并运用原子-键电负性均衡浮动电荷模型(ABEEM/MM),确定了Al3+... 采用高水平的从头算方法,对铝离子水分子团簇Al3+-(H2O)n(n=1-6)在MP2/6-31++G(d,p)水平下进行了结构的研究。采用了BSSE校正且在MP2/6-311++G(2d,2p)水平下对能量进行了计算,并运用原子-键电负性均衡浮动电荷模型(ABEEM/MM),确定了Al3+-H2O的参数,将Al3+-H2O参数应用于Al3+-(H2O)n(n=1-6)体系中,计算内容包括结合能和连续结合能等,所得结果和从头算的结果符合较好。 展开更多
关键词 铝离子水分子团簇 ABEEM/mm模型 结构优化计算
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Mossbauer Effect of Rapidly Quenched Al-Fe-V-Si-Mm Alloys
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作者 王建强 晁月盛 +2 位作者 曾梅光 张宝金 陈秀芳 《Journal of Rare Earths》 SCIE EI CAS CSCD 1996年第3期201-205,共5页
The iron atomic location in Al(93.3-x)Fe(4.3)V(0.7)Si(1.7)Mm(x)(x=0, 1, 3, 6) alloys was investigated by means of Mossbauer spectroscopy and X-ray diffraction. The results show that the appearance of bcc a-Al-13(Fe, V... The iron atomic location in Al(93.3-x)Fe(4.3)V(0.7)Si(1.7)Mm(x)(x=0, 1, 3, 6) alloys was investigated by means of Mossbauer spectroscopy and X-ray diffraction. The results show that the appearance of bcc a-Al-13(Fe, V)(3)Si dispersive particles existing in Al-Fe-V-Si alloy is suppressed by:the addition of misch metal, A new Al-Fe-V-Si-Mm amorphous alloy is formed when the concentration of misch metal is up to 6 at%, in the meantime, the corresponding structural analysis is made using Voigt-based fitting method. 展开更多
关键词 Mossbauer spectroscopy misch metal Al-Fe-V-Si-mm alloys
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