熔融Rb2ZnCl4的分子动力学模拟研究

采用在RbCl模拟和ZnCl₂模拟中选用的两体有效势，进行了晶态和熔融态Rb₂ZnCl₄的分子动力学模拟.模拟给出了Rb₂ZnCl₄ 6种径向分布函数，Zn-Cl和Rb-Cl间径向分布函数与新近的广延X射线吸收精细结构实验结果很好相符.在模拟产生的瞬态构型基础上进行了键序参数分析，研究了晶态和熔融态中的局部结构.模拟结果表明，Zn原子与其近邻Cl原子构成相当稳定的正四面体结构，并且熔融Rb_关键词：     

天然和人工时效Cu55Zr45金属玻璃结构弛豫的EXAFS研究

本文应用EXAFS结构分析法研究了Cu₅₅Zr₄₅金属玻璃经天然和人工时效后引起的结构变化。为了比较,也用EXAFS法测定了淬态样品的结构。与此同时还应用X射线小角散射技术和示差扫描量热仪等观测结构弛豫的手段测量了人工时效样品的相应现象。最后根据观测到的事实提出一个非晶相分离模型来解释这个样品在时效时产生的EXAFS及其傅里叶变换的变化,得到圆满结果。 关键词：     

非晶态As-Se二元系短程结构的EXAFS研究

用12kW转靶X射线衍射装置测定了非晶半导体a-As₂Se₃,a-AsSe以及a-As_0.05,Se_0.95的k吸收EXAFS,a-As₂Se₃经T≤T_g(玻璃转变温度)的不同温度处理后,亦进行了测定。由获得的径向结构函数分析表明:尽管a-As₂Se₃的短程结构与晶态c-As₂Se₃十分相似,但经过低于T_g的退火处理后,其径向结构函数发生了一定的变化。熔态淬火制备的a-As₂Se₃块体亦发生结构弛豫。此外,在非晶态As-Se二元系中随As含量的变化,材料的近程结构亦不同。 关键词：     

RbCl键取向序的分子动力学模拟

进行T=80,300,1023K晶态和熔融态RbCI的分子动力学模拟,并对模拟结果进行了键序参数分析.模拟表明,采用Fumi-Tosi形式的两体有效势与Dixon和Sangster给出的势参数,可很好地重复EXAFS和中子散射实验结果.熔融RbCI中的键取向序,可很好地用两结构模型来描述,简单立方局部结构约占65%,正四面体占35%.通过两结构模型对径向分布函数非对称展宽、配位数、键角分布和粘度作了讨论. 关键词：     

Fe80B20,Fe80Si6B14金属玻璃中近邻原子间的相互作用

用转靶X射线源及弯晶EXAFS谱仪测定了Fe₈₀B₂₀及Fe₈₀Si₆B₁₄金属玻璃中铁的X射线K吸收谱。由EXAFS谱确定了两种金属玻璃的近邻结构参量。此外,通过测定XANES谱并与纯铁及其有关的化合物Fe₂B,FeB中铁的XANES比较发现:吸收边能量、“白线”结构等均出现一些变化,表明两种金属玻璃的近邻原子Fe-B,Fe-Si以及Fe-Fe之间的相互作用比铁与硼所形成的稳定化合物中要强,这对于决定金属玻璃的短程序结构具有重要的作用。 关键词：     

非晶态合金Ni64B36结构的计算机模拟(Ⅰ)——合金中的化学短程序

我们用两种不同直径球的无规密堆计算机模型模拟了Ni₆₄B₃₆金属玻璃的结构,计算了模型的简约部分径向分布函数、角分布函数及均匀度,对结构的化学短程序进行了讨论,我们的计算结果表明,在过渡金属-类金属型(TM-M)的非晶态合金中,类金属原子的相对分布是结构中化学短程序的重要特征,这一特征可以用M-M原子的部分径向分布函数中第二峰的第一个分裂次峰的位置r_c来表征。 关键词：     

氢化金属玻璃Ni24.3Zr75.7H0.65的结构研究

本工作应用X射线大角散射技术测定金属玻璃氢化前后的径向分布函数,以探讨氢化对金属玻璃结构的影响,弄清氢在金属玻璃结构中的位置及其局域环境。 关键词：     

几种金属玻璃结构的X射线研究

本工作用X射线散射技术研究了金属一类金属玻璃合金Pd₇₇Si_16.5Ag_6.59,Co_42.9Ni_27.3Fe_7.8Si₈B₁₄和Co_50.7Ni_19.5Fe_7.8Si₆B₁₆的结构。求出了它们的干涉函数I(s)和原子径向分布函数RDF(r),并由此获得了有关结构信息的原子平均距离、最近邻配位数和短程有序畴半径。此外,对这些合金的RDF(r)第一峰作了高斯分布拟合,求得了比较好的拟合方程,并用近似方法估算了其中金属-金属原子间的配位数。 关键词：     

径向基函数方法在预言原子核电荷半径中的应用

结合径向基函数方法有效地提高了两个全局模型预言原子核电荷半径的精度和能力。利用885个原子核电荷半径实验数据进行留一交叉验证，Skyrme Hartree-Fock-Bogoliubov(HFB25)模型的计算结果与实验测量结果的均方根偏差从0.025 fm降到了0.018 fm，基于Weizs?cker-Skyrme(WS^*)核质量模型给出的壳修正能和形变参数提出的四参数公式的计算结果与实验测量结果的均方根偏差从0.022 fm降到了0.017 fm。两个模型结合径向基函数方法预言最新的144个实验值的均方根偏差仅为0.015 fm。通过研究径向基函数方法对HFB25和WS^*两个模型在超重区域预言值的修正程度发现，径向基函数方法对于WS^*模型在超重区域的修正值大部分可以保持在0.1 fm以内，而对于HFB25模型在超重区域的修正值大部分都超过了0.1 fm，这对于分析模型误差以及进一步改善原子核电荷半径的预言精度非常有用。     

用EXAFS测定准晶Al-Mn合金中Mn原子的近邻结构

测定了晶态Al₆Mn,准晶Al₄Mn和准晶Al₆Mn的Mn原子K吸收EXAFS谱(包括Mn原子K的近限吸收谱)。研究了准晶Al₄Mn和准晶Al₆Mn中Mn原子周围的第一近邻结构,讨论了Mn原子周围第一近邻Al原子的分布特征。在准晶Al₆Mn和准晶Al₄Mn中,Al-Mn间原子平均距离约为2.52?,小于晶态中Al-Mn间平均距离,围绕Mn原子的配位数约为 关键词：     

The thermoelectric power of the metallic glass Ca0.8Al0.2

We report the first measurement of the thermoelectric power Q, of a metallic glass that contains only normal metals. The thermoelectric power of amorphous Ca_0.8Al_0.2 has been measured as a function of temperature from 10 K to 420 K. It is found that Q is positive, varies linearly with temperature and has a small slope. This is similar to the thermoelectric power found for other metallic glasses containing large concentrations of transition metal atoms.     

EXAFS study of the atomic structure of amorphous Tb20Fe80

The atomic structure of amorphous Tb₂₀Fe₈₀ thin films has been studied by Extended X-ray Absorption Fine Structure (EXAFS) of both FeK and TbL _III absorption edges. The local site geometry around Fe atoms shows predominantly Fe nearest neighbors with an Fe-Fe distance distribution centered on 2.50±0.02 Å and a coordination number of 9.1±1. In contrast, the radial structure function (RSF) obtained at the Tb edge is broad and asymmetric. The peak in the RSF corresponds to a Tb-Fe near neighbor distance of 2.94±0.1 Å with no evidence for Tb-Tb nearest neighbor coordination. The width and the shape of the RSF suggest that the Tb-Fe atomic environment is anisotropic and strained probably as a consequence of the growth process. This distorted atomic environment is suggested to be responsible for the magnetic anisotropy in these alloys. Thermal annealing at 200 °C leads to reduction inK _u. We propose that this results from reordering of the Tb local environment such that the average structural anisotropy in the distribution is reduced. EXAFS data show that annealing at 400°C causes precipitation of bcc polycrystalline Fe. The addition of 7 at.% Au to the alloy prevents this recrystallization and preserves the amorphous state but does not prevent the structural relaxation which reducesK _u at lower temperatures.     

Chemical short-range order in Zr2Ni amorphous alloy

Extended X-ray absorption fine structure (EXAFS) and molecular dynamic (MD) simulation were used to study the short-range order in Zr₂Ni amorphous alloy. It is found that the bond length is significantly shorter for unlike atoms but longer for like atoms in amorphous state than that in the crystalline state. Meanwhile, the coordination number of Ni atom in amorphous structure is only half of that in ideal Zr₂Ni crystalline. Based on these results, we proposed that there exists Zr₂Ni-like chemical short-range order in the Zr₂Ni amorphous alloy.     

EXAFS investigation of amorphous-to-crystal transition in Ge

The structure of a-Ge as a function of the deposition temperature T_s has been studied by the EXAFS technique for the first time. The results demonstrate the sensitivity of EXAFS to structural differences in the medium range. The data provide strong evidence for a continuous transition from the amorphous to the crystalline phase over a temperature interval form 130°C to 300°C. The analysis of the data is in line with the microcrystal model of amorphous Ge films and allows an estimate of the average grain size for the lower range T_s used.     

非晶态贮氢材料锆镍合金的结构研究

本文报道了非晶态贮氢合金在吸氢前、后两种情况下作X射线散射分析得到的结果。根据对实验得到的径向分布函数RDF(r),简约径向分布函数G(r)的分析,表明吸氢后氢原子主要进入单一由锆原子组成的四面体间隙中,少部分进入由一个镍原子、三个锆原子组成的四面体间隙中;非晶态Ni_0.243Zr_0.757合金的平均配位数为10.6,内部原子配位情况在吸氢前后没有改变;样品在约20?范围内具有短程有序结构。 关键词：     

High pressure atomic structure of Zr–Cu metallic glass via EXAFS spectroscopy and molecular dynamics simulations

ABSTRACT

In this work, we use extended X-ray absorption fine structure (EXAFS) data collected using nano-polycrystalline diamond anvil cell to study the atomic arrangement in Zr–Cu metallic glass in high pressure (HP) conditions. To reveal the microscopic details of stress accommodation mechanism, we performed molecular dynamics (MD) simulations of the HP atomic arrangement. By comparing the experimental and the calculated Zr and Cu K-edge EXAFS signal we prove the realistic character of the computer simulations. A detailed geometrical analysis of the simulated atomic configurations shows that with increasing hydrostatic pressure the local structure of Zr–Cu amorphous alloy becomes gradually dominated by Cu-centred icosahedral structural motifs involving fivefold symmetry incompatible with crystalline ordering. The variation of the short-range order is attributed to preferential straining of mechanically soft bonds between zirconium atoms.     

超导金属玻璃Zr78Co22的结晶化动力学研究

综合利用x射线小角散射、广角衍射、场离子显微镜等测量,并结合超导临界温度和显微硬度的观测,研究了金属玻璃Zr₇₈Co₂₂的结构及其结构弛豫和结晶化过程.结果表明,淬态金属玻璃Zr₇₈Co₂₂中存在明显的相分离,其中一个相的组分似乎趋向于纯Zr,另一相的组分则与ZO₄Co接近.在结构弛豫过程中,主要是拓扑短程序发生了变化,它受成核长大机理支配.当核的数量足够多时,两相均匀一致地长大. 关键词：     

An X-ray diffraction study of the structure of amorphous Cu57 — Zr43 alloy

X-ray diffraction patterns have been obtained from Cu₅₇ — Zr₄₃ alloy in both amorphous and liquid states. After calculating the structure factor by means of the common Fourier analysis, the atomic radial distribution function was evaluated from which interatomic distance and coordination number were obtained. In the essential feature of the structure factor in the amorphous state was quite similar to that in the liquid state. There is a good agreement between the structure factor determined in this work and that calculated on the basis of the hard sphere mixture model except for the presence of the splitting of a second peak maximum in the former. These results suggest that the atoms in the nearest neighbour distance in the amorphous state consist mainly of the disorderly distributed atoms as those in the liquid state. But a deformed crystalline-like arrangement of atoms as those in a hcp or fcc structure contributes partly to the short range order in the amorphous state.