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A reverse Monte Carlo study of molten lithium carbonate 熔融碳酸锂的反蒙特卡罗研究
Pub Date : 1999-01-01 DOI: 10.1016/S1288-3255(00)87689-3
S. Kohara , K. Suzuya , H. Ohno

Total structure factors from neutron diffraction (ND) and X-ray diffraction (XRD) measurements on molten lithium carbonate have been analyzed by the reverse Monte Carlo (RMC) modeling technique to generate a three-dimensional structural model of the melt. The calculated pair distribution functions were different from a previous result obtained by molecular dynamics (MD) simulation while the coordination numbers, NLi-C = 3.8, NO-Li = 2.4, NLi-O = 3.7, were in agreement with those obtained from X-ray diffraction. Viewing the CO32− ion as a plane triangle, the most probable site for the Li cation is found to be a corner site.

利用反蒙特卡罗(RMC)建模技术,分析了碳酸锂熔融体中子衍射(ND)和x射线衍射(XRD)的总结构因子,建立了碳酸锂熔融体的三维结构模型。得到的配位数NLi-C = 3.8, NO-Li = 2.4, NLi-O = 3.7与x射线衍射结果一致。将CO32−离子看成一个平面三角形,发现最可能的锂离子位置是一个角位置。
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引用次数: 5
Strongly coupled Yukawa plasmas — models for dusty plasmas and colloidal suspensions 强耦合汤川等离子体-尘埃等离子体和胶体悬浮液的模型
Pub Date : 1999-01-01 DOI: 10.1016/S1288-3255(00)87687-X
S. Hamaguchi

The Yukawa system is a collection of particles interacting through two-body Yukawa (i.e. screened Coulomb) potentials. Yukawa systems are often used as models for charged dust particles immersed in plasmas or colloidal particles suspended in electrolytes. We review thermodynamical and dynamical properties of Yukawa systems, focusing on the recent development of molecular dynamics (MD) simulation methods for Yukawa systems.

汤川系统是通过两体汤川势(即屏蔽库仑势)相互作用的粒子集合。汤川系统经常被用作浸没在等离子体中的带电尘埃粒子或悬浮在电解质中的胶体粒子的模型。综述了汤川体系的热力学和动力学性质,重点介绍了汤川体系分子动力学(MD)模拟方法的最新进展。
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引用次数: 18
Activity coefficients in electrolyte solutions and molten salts 电解质溶液和熔盐的活度系数
Pub Date : 1999-01-01 DOI: 10.1016/S1288-3255(00)87690-X
J. Geerlings, J. Richter

Different definitions of activity coefficients in aqueous electrolyte solutions are compared with each other. It is most convenient to define activity coefficients within the molality mode related to the “ideal dilute standard”, which is indeed the best choice for dilute solutions. In the range of very high salt concentration (> 20 mol kg−1), definitions, which use the mole fraction, are more suitable or even necessary. We describe four definitions, which are suitable for electrolyte solutions in a single solvent. Furthermore, the consequences of the use of a mole fraction in the definitions of activity coefficients and excess functions are brought into focus.

对电解质水溶液中活度系数的不同定义进行了比较。在与“理想稀释标准”相关的摩尔浓度模式下定义活度系数是最方便的,这确实是稀溶液的最佳选择。在非常高盐浓度范围内(>20 mol kg−1),使用摩尔分数的定义更合适,甚至是必要的。我们描述了四种定义,它们适用于单一溶剂中的电解质溶液。此外,在活度系数和多余函数的定义中使用摩尔分数的后果也得到了关注。
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引用次数: 6
Electrochemical synthesis of refractory borides from molten salts 熔盐中难熔硼化物的电化学合成
Pub Date : 1999-01-01 DOI: 10.1016/S1288-3255(00)87686-8
G. Kaptay , S.A. Kuznetsov

The electrochemical synthesis of refractory borides from molten salts has been reviewed. Non-current and electrolytic boriding of different metals has been considered first. Then, the electrochemical synthesis of refractory borides has been discussed, when the two components of the boride phase are jointly deposited on the cathode. Equilibrium Electrochemical Synthesis (EES) diagrams are presented to predict equilibrium phases to be formed during electrochemical synthesis. The possibility to produce borides of transition metals as first cathodic product has been reviewed using a thermodynamic principle. Kinetics of electrochemical synthesis and morphology of the phases obtained have also been considered. A summary table with basic information on all experiments of electrochemical synthesis of refractory borides is included with about 100 references.

综述了熔盐电化学合成难熔硼化物的研究进展。首先考虑了不同金属的非电流渗硼和电解渗硼。然后讨论了两组分硼化物共同沉积在阴极上的电化学合成难熔硼化物的方法。给出了平衡电化学合成(EES)图来预测电化学合成过程中形成的平衡相。利用热力学原理对过渡金属硼化物作为第一阴极产物的可能性进行了评述。还考虑了电化学合成动力学和所得相的形貌。包含了电化学合成难熔硼化物所有实验的基本信息的汇总表,参考文献约100篇。
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引用次数: 57
Thermodynamics of the second order transitions in alpha and epsilon iron 和铁的二阶跃迁热力学
Pub Date : 1999-01-01 DOI: 10.1016/S1288-3255(00)87688-1
R.A. Howald

The presence of a second order transition in epsilon iron, the hexagonal closest packed form, is demonstrated. Two functions of the form T*−1/2 + A + BΘ) are proposed to model the extra heat capacity beyond what can be represented in a polynomial model in the regions 50 K below and 30 K above a lambda point. With A and B chosen so that ΔCp/T is zero with a zero first derivative at the end points, these functions can provide an accurate and convenient representation for the thermodynamic properties of a material at temperatures and pressures near the lambda point for a second order transition. Calculations of the T/P phase diagram of iron provide a good test of the usefulness of this model since two second order transitions are present in the region of interest. This model for the thermodynamic properties of iron reconciles the static and shock wave studies on the melting point of iron at high pressures. Other forms of solid iron may be stable at the melting point above 100 GPa, but the melting point of pure iron at the inner core boundary of the Earth, 328.9 GPa, is probably within 500 K of the calculated melting point for ε′ iron at this pressure, 4 680 K.

证明了六方最密堆积形式铁的二阶跃迁的存在。提出了两个形式为T*(Θ−1/2 + A + BΘ)的函数来模拟在λ点以下50 K和高于30 K区域的额外热容,这些热容可以用多项式模型表示。选择A和B,使ΔCp/T为零,在端点处一阶导数为零,这些函数可以准确而方便地表示材料在λ点附近的温度和压力下的二阶转变的热力学性质。铁的T/P相图的计算为该模型的有效性提供了一个很好的测试,因为在感兴趣的区域存在两个二阶转变。铁的热力学性质的这个模型调和了铁在高压下熔点的静态和激波研究。其他形式的固体铁在熔点高于100 GPa时可能是稳定的,但地球内核边界的纯铁的熔点为328.9 GPa,可能与ε铁在此压力下的计算熔点(4 680 K)相差不到500 K。
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引用次数: 1
Absorption of pulsed CO2 laser in silicon and resulting laser ablation and surface damage formation 脉冲CO2激光在硅中的吸收及其引起的激光烧蚀和表面损伤的形成
Pub Date : 1998-09-01 DOI: 10.1016/S1288-3255(99)80003-3
Tetsuo Sakka , Satoshi Akiba , Akira Kuroyanagi , Kokichi Hotta , Yukio H. Ogata , Mahito Mabuchi

The fluence dependence of the absorption of TEA CO2 laser in silicon wafers at various dopant concentrations has been studied. The transmittance decreased with increasing fluence, and the effect of the dopant concentration was found to be small. The time profile of the pulse intensity after transmitting through a sample showed a narrowing of the width. The results indicate a buildup of photo-induced absorbance in the middle of a pulse, leading to the absorption of the later part of the pulse, and also suggest that this effect is insensitive to the ground state absorbance of the silicon samples.

研究了不同掺杂浓度下TEA CO2激光器在硅晶片中的吸收影响规律。透过率随通量的增加而降低,掺杂浓度对透过率的影响较小。脉冲强度在通过样品后的时间分布显示出宽度的变窄。结果表明,光诱导吸光度在脉冲中间增加,导致脉冲后半部分的吸收,并且这种效应对硅样品的基态吸光度不敏感。
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引用次数: 8
The molten state of trivalent metal halides and oxides: recent progress 三价金属卤化物和氧化物的熔融状态:最新进展
Pub Date : 1998-09-01 DOI: 10.1016/S1288-3255(99)80001-X
Z. Akdeniz , D.L. Price , M.-L Saboungi , M.P. Tosi

The structures of trivalent metal halides and oxides have been reviewed with emphasis on the stability of a six-fold coordination of metal ions, e.g. in YCl3 and YO3, and its competition with a four-fold coordination, e.g. in AlCl3 and AbO3. Upon melting in some cases the crystalline coordination is preserved, leading to the formation of either an ionic network or a molecular structure, while in other cases a transition to a different kind of structure occurs, such as that from an ionic to a molecular-type structure. Specific examples will be selected from recent experiments in which structural information at the partial level and Raman spectra have been obtained, and the X-ray average structure has been complemented by electrical transport data. Directions for future work with a potential impact on our understanding of the complex structure-property relations in the crystalline and liquid state have been proposed.

综述了三价金属卤化物和氧化物的结构,重点介绍了六重配位金属离子(如YCl3和YO3)的稳定性及其与四重配位金属离子(如AlCl3和AbO3)的竞争。在某些情况下,熔化后的晶体配位被保留下来,导致离子网络或分子结构的形成,而在其他情况下,会发生向另一种结构的过渡,例如从离子型结构到分子型结构。具体的例子将从最近的实验中选择,其中部分能级和拉曼光谱的结构信息已经获得,x射线平均结构已经补充了电输运数据。提出了未来工作的方向,这些方向对我们理解晶体和液态的复杂结构-性质关系有潜在的影响。
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引用次数: 6
Physics of reactive plasmas for material tailoring 用于材料裁剪的反应等离子体物理学
Pub Date : 1998-09-01 DOI: 10.1016/S1288-3255(99)80005-7
R. Itatani
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引用次数: 7
Absorption of pulsed CO2 laser in silicon and resulting laser ablation and surface damage formation 脉冲CO2激光在硅中的吸收及其引起的激光烧蚀和表面损伤的形成
Pub Date : 1998-09-01 DOI: 10.1016/S1288-3255(99)80003-3
T. Sakka, Satoshi Akiba, Akira Kuroyanagi, Kokichi Hotta, Y. Ogata, M. Mabuchi
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引用次数: 8
Discharge electrolysis in molten chloride: formation of fine silver particles 在熔融氯化物中放电电解:形成细银颗粒
Pub Date : 1998-09-01 DOI: 10.1016/S1288-3255(99)80004-5
Hiroyuki Kawamura , Kimikazu Moritani , Yasuhiko lto

A relatively stationary discharge was generated in molten chloride utilizing a simple apparatus and successfully achieved at electrolysis. Fine silver particles were obtained using a LiCl-KCl-AgCl eutectic melt in an argon atmosphere. SEM observations of the silver particles showed them to be almost spherical and the size to be strongly dependent on the experimental conditions. This new kind of discharge electrolysis is expected to be adopted as a new method for metal powder production.

利用简单的装置在熔融氯化物中产生相对稳定的放电,并在电解中成功地实现了放电。用LiCl-KCl-AgCl共晶熔体在氩气气氛中获得了细小的银颗粒。对银颗粒的扫描电镜观察表明,它们几乎是球形的,其大小与实验条件密切相关。这种新型放电电解技术有望成为金属粉末生产的一种新方法。
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引用次数: 47
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Plasmas & Ions
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