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五省布病联防会议在太原结束
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作者 许建民 《畜牧兽医科技信息》 1996年第13期12-12,共1页
陕西、河南、山西、河北和山东五省第八次布病联防会议,于8月21—23日在太原市召开。五省卫生及兽医代表共45人出席会议。山西省农业厅刘艺副厅长致开幕词,陕西地办主任霍玉福汇报了1995年五省布病联防工作情况。其他省派代表作了发言... 陕西、河南、山西、河北和山东五省第八次布病联防会议,于8月21—23日在太原市召开。五省卫生及兽医代表共45人出席会议。山西省农业厅刘艺副厅长致开幕词,陕西地办主任霍玉福汇报了1995年五省布病联防工作情况。其他省派代表作了发言。山西省潞城市。 展开更多
关键词 布病 吕梁地区 原结 潞城市 太原市 疾病控制 开幕词 出席会议 工作情况 派代表
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鸡胚胚盘不同区域对原结诱导的区域性反应
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作者 宁爱兰 宗书东 薛社普 《解剖学报》 CAS 1965年第3期324-331,共8页
一、绪言Spemann[1]曾将蝾螈胚的躯干诱导者(晚期原口背唇)移植至宿主(早原肠胚)的预定头区诱导出头部结构。庄孝僡[2]利用新鲜的成体蝾螈肝和小鼠肾组织作为诱导物,移植至蝾螈原肠胚的不同平面区域(头区、心区、前躯干区和后躯干区)的... 一、绪言Spemann[1]曾将蝾螈胚的躯干诱导者(晚期原口背唇)移植至宿主(早原肠胚)的预定头区诱导出头部结构。庄孝僡[2]利用新鲜的成体蝾螈肝和小鼠肾组织作为诱导物,移植至蝾螈原肠胚的不同平面区域(头区、心区、前躯干区和后躯干区)的腹侧面,并与离体外胚层诱导的外植实验进行对照比较,发现脑、眼、鼻等头部结构的出现率沿宿主的头尾轴方向递减,而前肾、肌肉等躯干结构则逐渐增加。 展开更多
关键词 区域性 原结 亨氏结 胚盘 反应能力 上胚层 外胚层 第二头 宿主 区域分化
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A dendritic Cu/Cu_(2)O structure with high curvature enables rapid and efficient reduction of carbon dioxide to C2 in an H-cell
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作者 Lei shao Bochen Hu +3 位作者 Jinhui Hao Junjie Jin Weidong Shi Min Chen 《Chinese Journal of Catalysis》 SCIE CAS CSCD 2024年第8期144-153,共10页
Electrocatalytic reduction of CO_(2)(CO_(2)RR)to multicarbon products is an efficient approach for ad-dressing the energy crisis and achieving carbon neutrality.In H-cells,achieving high-current C_(2)products is chall... Electrocatalytic reduction of CO_(2)(CO_(2)RR)to multicarbon products is an efficient approach for ad-dressing the energy crisis and achieving carbon neutrality.In H-cells,achieving high-current C_(2)products is challenging because of the inefficient mass transfer of the catalyst and the presence of the hydrogen evolution reaction(HER).In this study,dendritic Cu/Cu_(2)O with abundant Cu^(0)/Cu^(+)interfaces and numerous dendritic curves was synthesized in a CO_(2)atmosphere,resulting in the high selectivity and current density of the C_(2)products.Dendritic Cu/Cu_(2)O achieved a C_(2)Faradaic efficiency of 69.8%and a C_(2)partial current density of 129.5 mA cm^(-2)in an H-cell.Finite element simulations showed that a dendritic structure with a high curvature generates a strong electric field,leading to a localized CO_(2)concentration.Additionally,DRT analysis showed that a dendritic struc-ture with a high curvature actively adsorbed the surrounding high concentration of CO_(2),enhancing the mass transfer rate and achieving a high current density.During the experiment,the impact of the electronic structure on the performance of the catalyst was investigated by varying the atomic ratio of Cu^(0)/Cu^(+)on the catalyst surface,which resulted in improved ethylene selectivity.Under the optimal atomic ratio of Cu^(0)/Cu^(+),the charge transfer resistance was minimized,and the desorption rate of the intermediates was low,favoring C_(2)generation.Density functional theory calculations indicated that the Cu^(0)/Cu^(+)interfaces exhibited a lower Gibbs free energy for the rate-determining step,enhancing C_(2)H4 formation.The Cu/Cu_(2)O catalyst also exhibited a low Cu d-band center,which enhanced the adsorption stability of*CO on the surface and facilitated C_(2)formation.This observa-tion explained the higher yield of C_(2)products at the Cu^(0)/Cu^(+)interface than that of H_(2)under rapid mass transfer.The results of the net present value model showed that the H-cell holds promising industrial prospects,contingent upon it being a catalyst with both high selectivity and high current density.This approach of integrating the structure and composition provides new insights for ad-vancing the CO_(2)RR towards high-current C_(2)products. 展开更多
关键词 Reduction of CO_(2) High current Dendritic structure Cu/Cu_(2)O H-cell
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等电子原子离子的电离能与原子序数的关系
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作者 张玉 郑存海 张日平 《商丘师范学院学报》 CAS 2002年第5期62-64,87,共4页
采用Microsoft Excel对原子电离能数据的处理,发现了一个非常重要的规律即等电子原子离子的电离能随原子序数(核电荷数)的增加而增加的这一变化规律很好地满足函数y=ax2+bx+c。
关键词 等电子原子离子 电离能 原子序数 核电荷数 原结结构 原子轨道能
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康明斯柴油机PT燃油系统的工作特性与调整
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作者 宋立 《鞍钢矿山》 1999年第4期19-36,共18页
本文论述了康明斯柴油机PT燃油系统的结构特点,分析了各部组成的工作原理,对PT燃油泵及PT喷油器的调试要点作了较为详细的阐述。
关键词 柴油机 PT燃油系统 工作原结 结构 燃油泵喷油器
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Reaction behavior of ferric oxide in system Fe_2O_3-SiO_2-Al_2O_3 during reductive sintering process 被引量:5
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作者 周秋生 李闯 +3 位作者 李小斌 彭志宏 刘桂华 齐天贵 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2016年第3期842-848,共7页
Pure compounds and kaolin were employed to investigate the reaction behavior of ferric oxide in thetrinarysystem Fe2O3?SiO2?Al2O3 during reductive sintering process. The thermodynamic analyses and reductive sintering ... Pure compounds and kaolin were employed to investigate the reaction behavior of ferric oxide in thetrinarysystem Fe2O3?SiO2?Al2O3 during reductive sintering process. The thermodynamic analyses and reductive sintering experimental results show that ferrous oxide generated from the reduction of ferric oxide by carbon can react with silicon dioxide and aluminum oxide to form ferrous silicate and hercynite at 1173 K, respectively. In the trinary system Fe2O3?SiO2?Al2O3, ferrous oxide obtained from ferric oxide reduction preferentially reacts with aluminum oxide to form hercynite, and the reaction of ferrous oxide with silicon dioxide occurs only when there is surplus ferrous oxide after the exhaustion of aluminum oxide. When sintering temperature rises to 1473 K, hercynite further reacts with silicon dioxide to form mullite and ferrous oxide. Results presented in this work may throw a new light upon the separation of alumina and silica present in Al/Fe-bearing materials with low mass ratio of alumina to silica in alumina production. 展开更多
关键词 reductive sintering ferric oxide ferrous silicate HERCYNITE MULLITE KAOLIN
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Separation and recovery of Cu and As from copper electrolyte through electrowinning and SO_2 reduction 被引量:3
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作者 郑雅杰 彭映林 +1 位作者 柯浪 陈文汨 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2013年第7期2166-2173,共8页
Cu and As were separated and recovered from copper electrolyte by multiple stage electrowinning, reduction with SO2and evaporative crystallization. Experimental results showed that when the current density was 200 A/m... Cu and As were separated and recovered from copper electrolyte by multiple stage electrowinning, reduction with SO2and evaporative crystallization. Experimental results showed that when the current density was 200 A/m2, the electrolyte temperature was 55 °C, the electrolyte circulation rate was about 10 mL/min and the final Cu concentration was higher than 25.88 g/L, the pure copper cathode was recovered. By adjusting the current density to 100 A/m2 and the electrolyte temperature to 65 °C, the removal rate of As was 18.25% when the Cu concentration decreased from 24.69 g/L to 0.42 g/L. After As(V) in Cu-depleted electrolyte was fully reduced to As(Ⅲ) by SO2, the resultant solution was subjected to evaporative crystallization, then As2O3 was produced, and the recovery rate of As was 59.76%. The cathodic polarization curves demonstrated that both Cu2+ concentration and As(V) affect the limiting current of Cu2+ deposition. 展开更多
关键词 copper electrolyte copper cathode ARSENIC sulfur dioxide REDUCTION ELECTROWINNING CRYSTALLIZATION
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Primary Succession of Algal Community Structure in Desert Soil 被引量:16
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作者 胡春香 刘永定 《Acta Botanica Sinica》 CSCD 2003年第8期917-924,共8页
The microbiotic crust study is among new focuses in investigating on the desertification control. Based on determination of algal crusts with different successive ages (4-, 8-, 17-, 34-, 42-year-old) and unconsolidate... The microbiotic crust study is among new focuses in investigating on the desertification control. Based on determination of algal crusts with different successive ages (4-, 8-, 17-, 34-, 42-year-old) and unconsolidated sand in the desert area, species composition and clustering analyses were carried out in this study. Results on successional orientation revealed that (1) the abundance of Cyanophyta, specially of Scytonema javanicum gradually decreased; (2) the abundance of Chlorophyta, Bacillariophyta and a species of Cyanophyta, Phormidium tenue increased; (3) the biodiversity increased gradually with the community succession; and (4) biomass of microalgae increased at the early stage, but decreased at the later stage due to the abundance of lichens and mosses. But, the speed of natural succession was so slow that the community-building species was still the first dominant species after 42 years, except that its dominant degree decreased just slightly. However, successive speed and trend were affected by water, vegetation coverage, terrain, time and soil physico-chemical properties as well, especially Mn content in the soil appeared to have a threshold effect. 展开更多
关键词 desert soil ALGAE community structure primary succession
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Microstructure of 18R-type long period ordered structure phase in Mg_(97)Y_2Zn_1 alloy 被引量:7
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作者 唐平英 吴萌萌 +3 位作者 唐壁玉 王继伟 彭立明 丁文江 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2011年第4期801-806,共6页
The microstructure of the 18R-type long period stacking ordered (LPSO) phase in Mg 97 Y 2 Zn 1 alloy was investigated by the first principles calculation. The arrangement rule of Zn and Y atoms in the LPSO structure... The microstructure of the 18R-type long period stacking ordered (LPSO) phase in Mg 97 Y 2 Zn 1 alloy was investigated by the first principles calculation. The arrangement rule of Zn and Y atoms in the LPSO structure is determined theoretically. The calculation results reveal that the additive atoms are firstly located in the fault layers at the two ends of the 18R-type LPSO structure, and then extend to fault layers in the interior, which is in good agreement with the experimental observations. This feature also implies the microstructural relationship between 18R and other LPSO structures. The cohesive energy and the formation heat indicate the dependence of the stability of 18R LPSO structure on contents of Y and Zn atoms. The calculated electronic structures reveal the underlying mechanism of microstructure and the stability of 18R LPSO structure. 展开更多
关键词 Mg 97 Y 2 Zn 1 alloy 18R LPSO structure the first principles MICROSTRUCTURE electronic structure
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First-principles study of phase stability and electronic properties of RhZr 被引量:2
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作者 胡洁琼 潘勇 谢明 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2011年第10期2301-2305,共5页
First-principles calculations were carried out to investigate the structural stabilities and electronic properties of RhZr.The plane wave based pseudopotential method was used,in which both the local density approxima... First-principles calculations were carried out to investigate the structural stabilities and electronic properties of RhZr.The plane wave based pseudopotential method was used,in which both the local density approximation(LDA) and the generalized gradient approximation(GGA) implanted in the CASTEP code were employed.The internal positions of atoms in the unit cell were optimized and the ground state properties such as lattice parameter,density of state,cohesive energies and enthalpies of formation of ortho-RhZr and cubic-RhZr were calculated.The calculation results indicate that ortho-RhZr can form more easily than cubic-RhZr and the ortho-RhZr is more stable than cubic-RhZr.The density of states(DOS) reveals that the strong bonding in the Rh-Zr and Rh-Rh or Zr-Zr interaction chains accounts for the structural stability of ortho-RhZr and the hybridization between Rh-4d states and Zr-4d states is strong. 展开更多
关键词 RhZr FIRST-PRINCIPLES phase stability electronic properties
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Simulation and Analysis of Land System Structure Changes in Huang-Huai-Hai Plain Area 被引量:6
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作者 邓祥征 战金艳 +2 位作者 苏红波 姜群鸥 迟百余 《Agricultural Science & Technology》 CAS 2007年第3期45-52,共8页
The dynamic changes of land system in Huang - Huai - Hai Plain between 1988 and 2000 were researched in this paper. Spatial dominance econometric model was estabilished on 1 km cell to quantificafionally analyze the d... The dynamic changes of land system in Huang - Huai - Hai Plain between 1988 and 2000 were researched in this paper. Spatial dominance econometric model was estabilished on 1 km cell to quantificafionally analyze the driving-force for the dynamic change mechanism of land system, such as natural, social and economic factors. The future dynamic changes of land system in Huang - Huai - Hai Plain on each 1 km cell during 2000 to 2020 were stimulated by combining the dynamic changes of land system on each 1 km cell with different situations. The research indicated that the dynamic changes of land system structure changed mainly from the cultivated areas to building areas and industrial areas, and forest areas increased during this period. Although the revolutions of land system structure were different during 2000 to 2020 with the different referrence standard, ecological protection and economic development, the primary dynamic changes of land system structure were that the increase of building land areas with the decline cuhivaled land areas and the increase of woodlands. 展开更多
关键词 LAND Land system Land system structure Land system structure change Land use Dynamic simulation Huang- Huai -Hai Plain
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First principles calculation on ternary stannide phase narrow band gap semiconductor Na_2MgSn 被引量:1
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作者 王一夫 夏庆林 +1 位作者 潘留仙 余燕 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2014年第6期1853-1858,共6页
The electronic structures,chemical bonding,elastic and optical properties of the ternary stannide phase Na2MgSn were investigated by using density-fimctional theory(DFT) within generalized gradient approximation(GG... The electronic structures,chemical bonding,elastic and optical properties of the ternary stannide phase Na2MgSn were investigated by using density-fimctional theory(DFT) within generalized gradient approximation(GGA).The calculated energy band structures show that Na2MgSn is an indirect semiconductor material with a narrow band gap 0.126 eV.The density of state(DOS)and the partial density of state(PDOS) calculations show that the DOS near the Fermi level is mainly from the Na 2p,Mg 3p and Sn5 p states.Population analysis suggests that there are strongly bonded Mg-Sn honeycomb layers in Na2MgSn.Basic physical properties,such as lattice constant,bulk modulus,shear modulus,elastic constants c(ij) were calculated.The elastic modulus E and Poisson ratio v were also predicted.The results show that Na2MgSn is mechanically stable soft material and behaves in a brittle manner.Detailed analysis of all optical functions reveals that Na2MgSn is a better dielectric material,and reflectivity spectra show that Na2MgSn promise as good coating materials in the energy regions 6.24-10.49 eV. 展开更多
关键词 stannide phase Na2MgSn first principles electronic structures chemical bonding elastic properties optical properties
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Observation and characterization of asphalt microstructure by atomic force microscopy 被引量:9
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作者 杨军 龚明辉 +3 位作者 王潇婷 陈先华 王晓 王征 《Journal of Southeast University(English Edition)》 EI CAS 2014年第3期353-357,共5页
The microstructure of asphalt is investigated by atomic force microscopy (AFM). In order to analyze the impacts of asphalt types on microstructures, two neat asphalts with different penetration grades (50# and 70#... The microstructure of asphalt is investigated by atomic force microscopy (AFM). In order to analyze the impacts of asphalt types on microstructures, two neat asphalts with different penetration grades (50# and 70#) and one styrene-butadiene-styrene (SBS) modified asphalt are chosen. The influence of short-term aging is also studied. Based on the knowledge of asphalt's microproperties, the relationship between microstructures and healing property is analyzed. The results indicate that the microstructures of three asphalts are quite different and the effects of aging on the surface characteristics for different asphalts are also different. It is proposed that the bee structure is a type of wax crystal and it has a close relationship with the "bridge-healing" mechanism. The findings may reveal the formation mechanism of microstructure and the healing property for asphalts. 展开更多
关键词 ASPHALT atomic force microscopy (AFM) MICROSTRUCTURE self-healing property
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Effects of electric pulse modification on liquid structure of Al-5%Cu alloy 被引量:2
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作者 王建中 齐锦刚 +2 位作者 赵作福 郭洪生 赵涛 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2013年第9期2792-2796,共5页
The electric pulse modification (EP, EPM) of liquid metal is a novel method for grain refinement. The structure of EP-modified Al-5%Cu melt was characterized by high-temperature X-ray diffractometry. The results sho... The electric pulse modification (EP, EPM) of liquid metal is a novel method for grain refinement. The structure of EP-modified Al-5%Cu melt was characterized by high-temperature X-ray diffractometry. The results show that the Cu-containing Al clusters remarkably increase in the EP-modified melt, furthermore, these clusters in that case tend to contract due to the decrease of relevant atomic radius and the co-ordination number. This kind of liquid-phase structure leads to a more homogeneous Cu-rich phase distribution in the final solidification structure. Differential scanning calorimetry (DSC) tests indicate that the solidification super-cooling degree of the EP-modified liquid phase is 2.36 times that of the unmodified. These facts suggest that the atom cluster changes in EP-modified Al-5%Cu melt would disagree with that by EPM model previously proposed in liquid pure metal. 展开更多
关键词 electric pulse modification Al-Cu melt atomic cluster liquid structure
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Construction of Prokaryotic Expression Vectors of EBP1 Gene from Nervilia Fordii (Hance) Schltr. 被引量:1
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作者 黄琼林 何瑞 +1 位作者 詹若挺 陈蔚文 《Agricultural Science & Technology》 CAS 2012年第6期1211-1214,共4页
[Objective] To construct prokaryotic expression vectors encoding gene Erb3binding protein (EBP1), which plays important roles in regulating plant organ size from Nervilia fordii (Hance) Schltr. [Methods] PCR produ... [Objective] To construct prokaryotic expression vectors encoding gene Erb3binding protein (EBP1), which plays important roles in regulating plant organ size from Nervilia fordii (Hance) Schltr. [Methods] PCR products of NfEBP1 with particular restriction sites and expression vectors, pET-28 and pET-16b were digested. Ligation, transformation and selection were performed to construct the recombinant plasmids pET-28-NfEBP1 and pET-16-NfEBP1. The recombinant plasmids were transformed into E. coli BL21 using heat -shock transformation. [Results] Recombinant plasmids pET-28-NfEBP1-1188 and pET-16-NfEBP1-1188 were constructed and transformed into expressional host cells, E. coli BL21, and validated by colony PCR, sequencing and double digestion. [Conclusion] Prokaryotic expression vectors of EBP1 gene from N. fordii were successfully constructed, which laid the foundation for characterization of the gene function. 展开更多
关键词 Nervilia fordii (Hance) Schltr. Coding gene of Erb3-binding protein (EBP1) Prokaryotic expression vector
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Study on structural stability,elastic and electronic properties for β-Ti under pressure based on first principles
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作者 张永梅 张乐婷 赵宇宏 《Journal of Measurement Science and Instrumentation》 CAS CSCD 2017年第2期162-167,共6页
The structural stability, elastic and electronic properties under pressure at 0 K for β-Ti have been investigated by per-forming first-principles calculations. With the increase of pressure, the structure of β-Ti b... The structural stability, elastic and electronic properties under pressure at 0 K for β-Ti have been investigated by per-forming first-principles calculations. With the increase of pressure, the structure of β-Ti becomes stabler, which is further con-firmed by the calculation for density of state (DOS). The phase transition pressure of is about 64. 3 GPa, which is consist-ent with other theoretical predictions (63. 7 GPa) and the experimental result (50 GPa). The pressure dependence of elastic constants shows that the low-pressure limit for a mechanically stable β-Ti is about 50 GPa with low Young?s modulus value of about 30. 01 GPa, which approaches the value of a human bone (30 GPa). In addition, the pressure dependence of bulk modu-lus B, shear modulus G, Young’s modulus E,Poisson’s ratio σ,aggregate sound velocities,and ductility/brittleness under different pressures were also discussed. B, G and E ascend monotonously with increasing pressure, while a descends. β-Ti re-mains ductile by analysis of B/G under considered pressures. 展开更多
关键词 FIRST-PRINCIPLES structural stability elastic property electronic structure TI
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First principles investigation of binary intermetallics in Mg-Al-Ca-Sn alloy:Stability,electronic structures,elastic properties and thermodynamic properties 被引量:8
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作者 王峰 孙士杰 +3 位作者 于波 张峰 毛萍莉 刘正 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2016年第1期203-212,共10页
The structural stability, electronic structures, elastic properties and thermodynamic properties of the main binary phases Mg_(17)Al_(12), Al_2Ca, Mg_2 Sn and Mg_2 Ca in Mg-Al-Ca-Sn alloy were determined from the ... The structural stability, electronic structures, elastic properties and thermodynamic properties of the main binary phases Mg_(17)Al_(12), Al_2Ca, Mg_2 Sn and Mg_2 Ca in Mg-Al-Ca-Sn alloy were determined from the first-principles calculation. The calculated lattice parameters are in good agreement with the experimental and literature values. The calculated heats of formation and cohesive energies show that Al_2Ca has the strongest alloying ability and structural stability. The densities of states(DOS), Mulliken electron occupation number, metallicity and charge density difference of these compounds are given. The elastic constants of Mg_(17)Al_(12), Al_2Ca, Mg_2 Sn and Mg_2 Ca phases are calculated, and the bulk moduli, shear moduli, elastic moduli and Poisson ratio are derived. The calculations of thermodynamic properties show that the Gibbs free energies of Al_2Ca and Mg_2 Sn are lower than that of Mg_(17)Al_(12), which indicates that Al_2Ca and Mg_2 Sn are more stable than Mg_(17)Al_(12) phase. Hence, the heat resistance of Mg-Al-based alloys can be improved by adding Ca and Sn additions. 展开更多
关键词 Mg-Al alloy first-principles calculation electronic structure elastic properties thermodynamic properties
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A first-principles study on electronic structure and elastic properties of Al_4Sr, Mg_2Sr and Mg_(23)Sr_6 phases 被引量:1
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作者 周惦武 刘金水 彭平 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2011年第12期2677-2683,共7页
The electronic structures and mechanical properties of Al4Sr, Mg2Sr and Mg23Sr6 phases were determined by the use of first-principles calculations. The calculated heat of formation and cohesive energy indicate that Al... The electronic structures and mechanical properties of Al4Sr, Mg2Sr and Mg23Sr6 phases were determined by the use of first-principles calculations. The calculated heat of formation and cohesive energy indicate that Al4Sr has the strongest alloying ability as well as the highest structural stability. The elastic parameters were calculated, and then the bulk modulus, shear modulus, elastic modulus and Poisson ratio were derived. The ductility and plasticity were discussed. The results show that Al4Sr and Mg2Sr phases both are ductile, on the contrary, Mg23Sr6 is brittle, and among the three phases, Mg2Sr is a phase with the best plasticity. 展开更多
关键词 magnesium alloy first-principles calculation electronic structure elastic property
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Characteristic atom occupation patterns of Au_3Cu,AuCu_3,AuCuI and AuCuII based on experimental data of disordered alloys 被引量:3
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作者 谢佑卿 李艳芬 +3 位作者 刘心笔 李晓波 彭红建 聂耀庄 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2011年第5期1092-1104,共13页
The potential energies, volumes and electronic structures of characteristic atoms coordinated by neighboring configurations were obtained from the experimental heats of formation and lattice parameters of disordered A... The potential energies, volumes and electronic structures of characteristic atoms coordinated by neighboring configurations were obtained from the experimental heats of formation and lattice parameters of disordered Au1-xCux alloys. From characteristic atom occupation (CAO) patterns of L12-Au3Cu, L12-AuCu3 and Llo-AuCu compounds, their electronic structures, volumetric and energetic properties were calculated. The CAO pattern of Johasson-Linde(J-L) model shows that the transition AuCuI→AuCulI is an exothermic and volume contraction reaction, which is opposite from experimental phenomena. According to CAO pattern of Guymont-Feutelais-Legendre(G-F-L) model, the AuCulI cell consists of two periodic antidirection (PAD) AuCuI regions and two PAD boundary regions. The equations derived from CAO pattern of G-F-L model can be used to calculate energetic properties, volumetric properties and ordering degrees of the PAD AuCuI region and PAD boundary region, as well as corresponding average properties of the AuCulI phase. The results are consistent with experimental phenomena. 展开更多
关键词 Au-Cu system INTERMETALLICS electronic structure crystalline structure characteristic atom occupation pattern
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First principles study of electronic structure, chemical bonding and elastic properties of BiOCuS
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作者 潘留仙 夏庆林 +2 位作者 叶绍龙 丁宁 刘自然 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2012年第5期1197-1202,共6页
The electronic structures, chemical bonding and elastic properties of the tetragonal phase BiOCuS were investigated by using density-functional theory (DFT) within generalized gradient approximation (GGA). The cal... The electronic structures, chemical bonding and elastic properties of the tetragonal phase BiOCuS were investigated by using density-functional theory (DFT) within generalized gradient approximation (GGA). The calculated energy band structures show that the tetragonal phase BiOCuS is an indirect semiconductor with the calculated band gap of about 0.503 eV. The density of states (DOS) and the partial density of states (PDOS) calculations show that the DOS near the Fermi level is mainly from the Cu-3d state. Population analysis suggests that the chemical bonding in BiOCuS has predominantly ionic character with mixed covalent-ionic character. Basic physical properties, such as lattice constant, bulk modulus, shear modulus, elastic constants, were calculated. The elastic modulus and Poisson ratio were also predicted. The results show that tetragonal phase BiOCuS is mechanically stable and behaves in a ductile manner. 展开更多
关键词 BiOCuS first principles electronic structures chemical bonding elastic properties
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