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The evolution of configurations of Aln (n=3,4,6,13,19) clusters were investigated using linear synchronous transit (LST) method. The stable structures of Al3, Al4, Al6, Al13, Al19 clusters were confirmed to be triangle, rhombus, octahedron, icosahedron and double icosahedron, respectively. For Al6 and Al19 clusters there are metastable structures of parallelogram and octahedron, respectively, whereas in the Al3, Al4 and Al13 clusters, no metastable configuration are validated. A large energy gap and a low energy barrier between the parallelogram and the octahedron of the Al6 cluster indicate the transformation from its metastable configuration to stable octahedron to be rather easy. By contrast, a small energy gap and a high energy barrier between the stable and metastable structures of Al19 cluster mean its configuration evolution from the octahedron to the double icosahedron occurs hardly, therefore the metastable octahedron configuration of Al19 cluster can be extensively detected in experiments and simulations. 相似文献
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Re与Ru合金化对Ni/Ni3Al相界电子结构影响的第一原理研究 总被引:1,自引:0,他引:1
采用第一原理赝势平面波方法研究了Re与Ru合金化前γ-Ni/γ'-Ni3Al相界的电子与能态结构.断裂功计算结果显示:Re置换γ-Ni相区中的Ni或Ru置换γ'-Ni3Al相区中的Al,均可提高Ni/Ni3Al相界的断裂强度;Re与Ru在相界区复合合金化时,当Re与Ru分别占据共格(002)γ/γ'原子层邻近(001)γ原子层上的Ni原子位与(001)γ'原子层上的Al原子位时,γ-Ni/γ'-Ni3Al相界的断裂强度可进一步提高,若其中的Ru置换γ'-Ni3Al相区内层Al,刚复合合金化Ni/Ni3Al相界的断裂强度不仅没有提高,反而比Ru单独合金化时Ni/Ni3Al相界的断裂强度还低.电子态密度与电子密度分布图的分析表明:Re与Ru合金化对γ-Ni/γ'-Ni3Al相界断裂强度的影响可归因于Re和Ru与其最近邻Ni原子间强烈的电子相互作用引起的相界区域层间原子成键相互作用的改变. 相似文献
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以溶液法为制备方法、以葡萄糖为碳源合成了一种钠离子掺杂的锂离子电池正极材料Li3-xNaxV2(PO4)3/C(x=0、0.01、0.03、0.05、0.07)。XRD结果显示组成相为单斜晶型,与标准Li3V2(PO4)3衍射峰完全一致。微量钠掺杂并未改变产物的相组成与晶体结构,但使得晶胞参数有所变化,这种变化有利于提高锂离子的扩散系数。SEM与TEM谱图显示材料颗粒基本为近似椭圆形,粒径分布均匀,碳包覆层完整。充放电测试显示Li2.97Na0.03V2(PO4)3/C试样的倍率性能最好,在12C倍率下放电比容量约为100mAh/g,循环伏安测试也证明该试样的锂离子扩散系数较高,比纯相Li3V2(PO4)3提高了约2个数量级。 相似文献
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以酚醛树脂为碳源,利用固相反应合成了Li0.99Y0.01FePO4/C复合材料。采用X射线衍射分析(XRD)、扫描电镜(SEM)、高分辨透射电镜(HRTEM)以及恒电流充放电等方法对该材料的晶体结构、表面形貌、界面结构及电化学性能进行表征。结果表明,所合成的Li0.99Y0.01FePO4/C材料为单一的橄榄石晶体结构,包覆碳后的复合材料颗粒形成了良好的导电网络,电化学性能得到很大改善。在0.1C的电流密度下进行充放电时,首次放电容量为143.43mAh/g,充放电效率为90.54%,在1.0C的电流密度下进行充放电时的首次放电容量仍有101.17mAh/g。 相似文献
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熔铝坩埚新材质—低合金铸铁的研究 总被引:1,自引:0,他引:1
本文介绍一种熔铝坩埚的新型材质—含Cr、RE等元素的低合金铸铁。该铸铁具有合金元素用量少,生产成本低、抗生长、抗氧化及抗铝液熔蚀等、性能优良的特点。工业应用表明:坩埚寿命比灰铸铁坩埚提高1~2倍。 相似文献
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Preparation and electrochemical properties of LiFePO4/C composite with network structure for lithium ion batteries 总被引:2,自引:0,他引:2
The bare LiFePO4 and LiFePO4/C composites with network structure were prepared by solid-state reaction. The crystalline structures, morphologies and specific surface areas of the materials were investigated by X-ray diffractometry(XRD), scanning electron microscopy(SEM) and multi-point brunauer emmett and teller(BET) method. The results show that the LiFePO4/C composite with the best network structure is obtained by adding 10% phenolic resin carbon. Its electronic conductivity increases to 2.86 × 10^-2 S/cm. It possesses the highest specific surface area of 115.65 m^2/g, which exhibits the highest discharge specific capacity of 164.33 mA.h/g at C/IO rate and 149.12 mA.h/g at 1 C rate. The discharge capacity is completely recovered when C/10 rate is applied again. 相似文献
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B2-YX(X=Cu,Rh,Ag,In)点缺陷结构及其基本物性的理论计算 总被引:1,自引:0,他引:1
采用第一原理赝势平面波方法,计算了B2-YX(X=Cu,Rh,Ag,In)金属间化合物的基本物性。通过对不同点缺陷结构形成热和形成能的计算与比较,分析和预测了B2-YX金属间化合物中点缺陷结构的种类与存在形式。结果表明:B2-YX点缺陷结构主要是X子晶格上的空位与Y子晶格上的反位,在富Y的YX金属间化合物中主要为X空位,在富X的YX金属间化合物中则主要是X反位。通过对B2-YX金属间化合物完整晶体与点缺陷结构Cauchy压力参数C12.C44和G/B。值的比较,发现点缺陷能明显提高B2-YX金属间化合物的室温塑性,推测这很可能是含有点缺陷的实际B2-YX多晶材料比无缺陷理想单晶和NiAl多晶材料表现出更好室温塑性的原因之一。 相似文献
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