Molecular Dynamics Simulation of Icosahedral Transformations in Solid Cu-Co Clusters

We study the icosahedral transformations of solid Cu Co clusters with different initial configurations by using molecular dynamics with the embedded atom method. It is found that the formation of symmetric icosahedral cluster is strongly related to the atomic number and initial configuration. The transformation originates from the surface into the interior of the cluster and is a structural change which is rapid and diffusionless. The icosahedral clusters with any composition and configuration, such as core-shell or three-shell duster, can be prepared by the means of solid-solid phase transition in bimetallic clusters.     

强磁场对不同厚度Fe-Ni纳米多晶薄膜的生长过程及磁性能的影响

有无6 T强磁场条件下, 利用分子束气相沉积方法制备了21 nm和235 nm厚的Fe-Ni纳米多晶薄膜. 研究发现, 0 T时, 21 nm厚的薄膜是晶粒堆叠而成, 晶粒尺寸为6–7 nm; 6 T时, 21 nm厚的薄膜首先在基片表面形成了晶粒相互连接的5 nm平坦层, 晶粒沿基片表面拉长, 随后以6–7 nm尺寸的晶粒堆叠而成; 0 T时, 235 nm厚度的薄膜生长初期平均晶粒尺寸为3.6 nm, 生长中期平均晶粒尺寸为5.6 nm, 生长末期薄膜近似柱状方式生长, 晶粒沿生长方向拉长; 6 T时, 235 nm厚度的薄膜在基片表面也形成了晶粒相互连接的5 nm平坦层, 晶粒沿基片表面拉长, 随后以尺寸均匀的6.1 nm晶粒堆叠而成; 而且, 6 T强磁场使得不同厚度薄膜的面外与面内矫顽力都降低.     

强磁场对不同厚度Fe80Ni20薄膜的微观结构及磁性能的影响

有无6 T强磁场条件下利用分子束气相沉积方法制备了不同厚度的Fe₈₀Ni₂₀薄膜. 研究发现, 薄膜的面内矫顽力随厚度增加而降低且符合Neel理论; 矩形比随厚度的增加先快速增大后缓慢降低; 6 T磁场抑制了颗粒团聚及异常长大, 并降低了薄膜表面的粗糙度, 这使薄膜的矫顽力要小于无磁场作用的薄膜, 矩形比大于无磁场作用的薄膜; 而且薄膜在垂直于基片表面的6 T磁场作用下由0 T下的面内磁各向异性转变为磁各向同性. 关键词： 强磁场 气相沉积 微观结构 磁性能     

Evolution of three-shell onion-like and core-shell structures in （AgCo）201 bimetallic clusters

<正>This paper studies the structural evolution of（AgCo）₂₀₁ clusters with different Co concentrations under various temperature conditions by using molecular dynamics with the embedded atom method.The most stable position for Co atoms in the cluster is the subsurface layer at low temperature(lower than 200 K for the Ag₂₀₀Co₁ cluster).The position changes to the core layer with the increase of temperature,but there is an energy barrier in the middle layer. This makes the Ag-Co cluster form an Ag-Co-Ag three-shell onion-like configuration.When the temperature is high enough[higher than 800 K for（AgCo）₂₀₁ clusters with 50%Co],Co atoms can obtain enough energy to overcome the energy barrier and the cluster forms an Ag-Co core-shell configuration.Amorphization for the onion-like and core-shell clusters is induced by the large lattice misfit at Ag-Co interfaces.The structural evolution in the Ag-Co cluster is related to the release of excess energy.     

高软磁低电导率Fe-Fe3N薄膜的N原子含量调控

微电子器件具有广泛的应用前景,为了使微电子器件具有优良的高频特性,同时具有高饱和磁化强度、低矫顽力以及高电阻率软磁薄膜的研发成为其中的关键.本文采用射频原子源辅助真空热蒸发方法制备了不同N原子含量的Fe-Fe3N软磁薄膜.高饱和磁化强度Fe₃N相含量和(102)取向度的增大,使薄膜的饱和磁化强度增大,相比于Fe薄膜,饱和磁化强度提高了55.2%,达到1705.6 emu/cm³ (1 emu/cm3=10³ A/m).此外, Fe₃N(102)取向度的增大会产生较大的晶格错配,阻碍Fe和Fe₃N晶粒的生长,使薄膜晶粒尺寸降低,矫顽力(50.3 Oe (1 Oe=103/(4π) A/m))比Fe薄膜降低了68.6%.同时,较大的晶格错配也会促进载流子散射,提高了Fe-Fe₃N薄膜电阻率,使得其电阻率(8.80μΩ·m)比Fe薄膜增大了7倍.因此,本文为高饱和磁化强度、低矫顽力以及高电阻率软磁薄膜的研发提供了新方法.     

强磁场下Sm-Fe薄膜不同晶态组织演化及磁性能调控

针对Sm-Fe薄膜的不同晶态组织演化和磁性能调控问题,采用分子束气相沉积方法制备Sm-Fe薄膜时,通过改变Sm含量、膜厚和强磁场来调节薄膜的晶态和磁性能.结果表明,Sm含量可以调节Sm-Fe薄膜的晶态组织演化,而晶态组织的演化和强磁场对磁性能有显著影响.Sm-Fe薄膜在Sm原子比为5.8%时是体心立方晶态组织,在Sm含量为33.0%时为非晶态组织,而膜厚和强磁场不会影响薄膜的晶态组织.非晶态薄膜的表面粗糙度和表面颗粒尺寸都比晶态薄膜的小,施加6 T强磁场会使表面颗粒尺寸增大,而表面粗糙度降低.非晶态薄膜的饱和磁化强度M_s比晶态薄膜的M_s(1466 emu/cm~3,1 emu/cm~3=4π×10-10T)低约47.6%,施加6 T强磁场使非晶态和晶态薄膜的M_s均降低约50%.Sm-Fe薄膜的矫顽力H_c在6—130 Oe(1 Oe=103/(4π)A/m)之间,其中,非晶态薄膜的H_c比晶态薄膜的H_c大.施加6 T强磁场使晶态薄膜的H_c增大,而使非晶态薄膜的H_c减小,最高可以减少95%.结果表明含量和强磁场可以用于调控Sm-Fe薄膜的晶态和磁性能.     

城市污水污泥与固体垃圾混烧过程中重金属迁移特性的研究

通过城市污水污泥与固体垃圾合成样品在小型管式焚烧炉内的混烧实验,采集灰渣样品进行XRF化学成分分析和浸出毒性鉴别测试,结合污水污泥焚烧过程中热力学平衡计算,定量表征了污水污泥中Cu、Pb、Zn、 Mn、Ni在焚烧过程中向底灰、飞灰和烟气迁移的特性及对灰渣的毒性影响。研究结果表明,污水污泥混烧显著提高了飞灰和底灰中重金属含量,其中Zn和Pb增加量最大,而Ni、Mn、Cu依次减少;随着有机氯的加入,飞灰中重金属含量呈现递增趋势,其中Zn表现最明显。毒性测试结果显示,污水污泥的混烧也导致了垃圾焚烧飞灰中Zn和Pb的浸出浓度超过中国对危险废物浸出的控制标准值。同时,重金属迁移的热力学平衡模型预测结果与实验结果差距较大。这表明热力学平衡计算方法还需进一步考虑影响重金属氯化物形成的其他因素,如在焚烧过程中反应动力学、焚烧室内氧气含量变化、与其他元素间的化学反应等。     

初始温度和冷却速率对金属团簇凝固行为的影响

用分子动力学结合嵌入原子势研究了含有531个原子的Co₅₃₁, Cu₅₃₁和Ni₅₃₁团簇从不同初始温度以不同冷却速率凝固到200 K时的凝固行为. 结果表明初始温度和冷却速率对团簇的凝固点有很大影响. 初始温度越高, 冷却速率越小, 团簇的凝固点越高. 凝固条件的改变会对三种团簇的凝固结构产生不同的影响. Cu₅₃₁和Ni₅₃₁团簇尽管在不同条件下的凝固点不同, 但凝固结构都是二十面体. 而Co 关键词： 金属团簇 凝固 分子动力学模拟     

Coalescence of heteroclusters Au767 and Ag767: a molecular-dynamics study

This paper studies the coalescence of heteroclusters Au767 and Ag767 by using molecular dynamics with the embedded atom method, where layer atomic energy is employed to describe the potential energy variation of per atom in different layers along radial direction. The results show that the coalescence is driven by releasing the atomic energy of the coalesced zone. The deformation, which is induced by substitutional and vacancy diffusion during the coalescence, makes the coalesced cluster disorder. If the summation of the thermal energy and the released atomic energy is large enough to keep the disorder state, the clusters form a metastable liquid droplet; otherwise, the clusters coalesce into a solid cluster when the coalesced cluster reaches the equilibrium state, and the coalesced cluster experiences liquid to solid ordering changes during the coalescence of a solid Au767 with a liquid Ag767 and a liquid Au767 with a liquid Ag767. The centre of figure of the cluster system is shifted during the coalescence process, and higher coalescence temperature causes larger shift degree.