第一性原理研究MgZn2相的电子结构及磁性质

运用密度泛函理论的第一性原理计算分析了MgZn₂相的电子结构及相关磁性质。能带结构和态密度分析表明Zn4s和Zn4p轨道、Mg3s和Mg3p轨道分别发生sp态杂化,然后杂化态之间相互作用而形成Zn-Mg键;Mulliken布居分布计算显示:Zn₁-Mg(Zn₁是处于晶格边缘的Zn原子)和Zn₂-Mg(Zn₂是处于晶格内部的Zn原子)电子云重叠布居数接近0,电子密度分析显示Zn-Mg之间电子密度分布具有明显的定域性。结合上述结果与Zn、Mg原子的电负性差异,确定Zn-Mg键为极性共价键。分态密度(PDOS)分析显示,Zn₁-Mg键和Zn₂-Mg键的差异主要表现在Zn₂4s轨道在-10~-6 eV区域对成键的贡献度高于Zn₁4s轨道,而Zn₁4s轨道在2~5 eV区域对成键的贡献度高于Zn₂4s轨道。进一步对MgZn₂的积分自旋态密度和磁矩计算表明:MgZn₂磁性质表现为顺磁性,其磁性主要来源于Zn₁-Mg键中的2个自旋相同的未配对电子;MgZn₂的顺磁性特性将使Al-Zn-Mg-Cu(7xxx系)高强铝合金产生磁致塑性效应。     

叔胺类环钯化合物在催化Heck反应的应用

首次报道了叔胺类环钯化合物1～4在催化Heck反应中的应用。实验表明该类化合物能高效地催化Heck反应;其中催化剂4的TON值(产品摩尔数与钯摩尔数的比值)和TOF值(产品摩尔数与钯摩尔数以及反应时间的比值)分别高达9.6×10^6和8.7×10^5)。这上迄今为止催化Heck反应的最好结果。     

Tensile properties and microstructure of 2024 aluminum alloy subjected to the high magnetic field and external stress

In order to explore the dependence of plasticity of metallic material on a high magnetic held,the effects of the different magnetic induction intensities(H = 0 T,0.5 T,1 T,3 T,and 5 T) and pulses number(N = 0,10,20,30,40,and 50) on tensile strength(σ_b) and elongation(δ) of 2024 aluminum alloy are investigated in the synchronous presences of a high magnetic held and external stress.The results show that the magnetic held exerts apparent and positive effects on the tensile properties of the alloy.Especially under the optimized condition of H~*=1 T and N~*=30,the σ_b and 8 are 410 MPa and 17% that are enhanced by 9.3% and 30.8% respectively in comparison to those of the untreated sample.The synchronous increases of tensile properties are attributed to the magneto-plasticity effect on a quantum scale.That is,the magnetic held will accelerate the state conversion of radical pair generated between the dislocation and obstacles from singlet to the triplet state.The bonding energy between them is meanwhile lowered and the moving flexibility of dislocations will be enhanced.At H~* = 1 T and N~* = 30,the dislocation density is enhanced by 1.28 times.The relevant minimum grain size is 266.1 nm,which is reduced by 35.2%.The grain rehning is attributed to the dislocation accumulation and subsequent dynamic recrystallization.The(211) and(220) peak intensities are weakened.It is deduced that together with the recrystallization,the hne grains will transfer towards the slip plane and contribute to the slipping deformation.     

组合KdV方程解在图灵可计算意义下的有界性

运用数学归纳法,Gronwall不等式及方程的守恒量等工具,研究组合KdV方程初值问题解的有界性.首先在schwartz空间得到了方程解及解的任意阶导的上确界可以由初值为变量的图灵可计算函数来控制,由于schwartz空间S(R)是Sobolev空间Hs(R)(s≥0)的稠子空间,结果可以直接推广到sobolev空间Hs(R)(s≥0),所以组合KdV方程解在Hs(R)(s≥0)上确界可以由一个可计算函数来控制,从而为研究解算子的可计算性并运用图灵机计算组合KdV方程的解奠定了基础.     

Heck Reaction of Iodoarenes with Methyl Acrylate Catalyzed by Cyciopalladated Complexes of Tertiary Arylamines Immobilized in Ionic Liquid[ Bmim ] ^＋ BF4^-

Heck reaction of iodoarenes with methyl acrylate, catalyzed by cyclolmlladated complexes of tertiary arylamines, was investi-gated in ionic liquid 1-butyl-3-metylimidazolium tetratluorobo-rate ([Bmim] BF4^- ). The products can be isolated convenient-ly from the ionic liquid-catalyst system. The catalysts could be reused for more than 10 times still with satisfactory catalytic ac-tivity.     

Homocoupling of Aryl Iodides Catalyzed by Cyclopalladated Complexes of Tertiary Arylamines

Homocoupling of aryl iodides catalyzed by cyclopalladated complexes of tertiary arylamines gives symmetric biaryls with good yields in DMA or ionic liquid [Bmim]BF4. This catalytic alternative of the Ullmann reaction has proved to be sensitive to both electronic and steric factors of substrates.     

强磁与应力场耦合作用下AZ31镁合金塑性变形行为

研究强磁场对AZ31镁合金塑变能力和微观组织的作用,在3 T脉冲强磁场条件下对合金进行磁场耦合应力时的拉伸实验.采用电子背散射衍射、Ⅹ射线衍射和透射电镜分析等方法研究材料的微观组织.结果表明:与0 T拉伸试样相比,3 T拉伸试样抗拉强度和延伸率分别提高了2.2%和28.7%,说明将强磁场耦合作用于材料塑性变形过程时,能在不降低材料强度的同时提高镁合金的塑性变形能力,有助于同步改善材料强韧性.磁场作用机理主要表现为磁致塑性效应,计算表明主要合金相β(Mg_(17)Al_(12))为顺磁性,有助于发挥磁场作用效果.磁场提高了位错运动灵活性并促使位错增殖,晶界处位错堆积和应力集中促进了再结晶形成,晶粒发生细化,发挥细晶强韧化效果;同时磁场诱发塑性变形时的晶粒转动,新生成非基面取向的晶粒弱化了镁合金(0001)基面织构,该组织特征有助于提高材料的塑变能力.     

西北油田：标准成本三分两全法

西北油田的“智慧”成本探索，为企业过冬提供了一个参考样本。     

最美丽的风景是人

结束西北油田一周采访的最后一天．随着越野车在笔直的石油公路上风驰电掣、经新疆“天路”（独库公路），穿过巨蟒般的大山山脉，窗外．风景如画：辽阔戈壁上的胡杨与红柳、有各种各样的奇峰和形状的雅丹地貌、准世界自然遗产的“宅中草原”巴音布鲁克、巍峨的松柏以及云雾缭绕的雪山。     

第一性原理研究MgZn2相的电子结构及磁性质

运用密度泛函理论的第一性原理计算分析了MgZn₂相的电子结构及相关磁性质。能带结构和态密度分析表明Zn₄s和Zn₄p轨道、Mg₃s和Mg₃p轨道分别发生sp态杂化,然后杂化态之间相互作用而形成Zn-Mg键;Mulliken布居分布计算显示:Zn₁-Mg(Zn₁是处于晶格边缘的Zn原子)和Zn₂-Mg(Zn₂是处于晶格内部的Zn原子)电子云重叠布居数接近0,电子密度分析显示Zn-Mg之间电子密度分布具有明显的定域性。结合上述结果与Zn、Mg原子的电负性差异,确定Zn-Mg键为极性共价键。分态密度(PDOS)分析显示,Zn₁-Mg键和Zn₂-Mg键的差异主要表现在Zn₂4s轨道在-10~-6eV区域对成键的贡献度高于Zn₁4s轨道,而Zn₁4s轨道在2~5eV区域对成键的贡献度高于Zn₂4s轨道。进一步对MgZn₂的积分自旋态密度和磁矩计算表明:MgZn₂磁性质表现为顺磁性,其磁性主要来源于Zn₁-Mg键中的2个自旋相同的未配对电子;MgZn₂的顺磁性特性将使Al-Zn-Mg-Cu(7×××系)高强铝合金产生磁致塑性效应。