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含Fe和Mn的Ni_(30)Cu_(70)固溶体团簇模型与耐蚀性研究 被引量:12
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作者 张杰 王清 +1 位作者 王英敏 董闯 《金属学报》 SCIE EI CAS CSCD 北大核心 2009年第11期1390-1395,共6页
提出了一个极限固溶体合金的团簇模型,在此基础上优化设计了添加Fe和Mn的Ni_(30)Cu_(70)(原子分数,%)固溶体合金成分.在该模型中,固溶的Fe和Mn以Ni为第一近邻形成12配位立方八面体原子团簇(Fe_(1-x)Mn_x)Ni_(12)而分散到Cu基体中,因此... 提出了一个极限固溶体合金的团簇模型,在此基础上优化设计了添加Fe和Mn的Ni_(30)Cu_(70)(原子分数,%)固溶体合金成分.在该模型中,固溶的Fe和Mn以Ni为第一近邻形成12配位立方八面体原子团簇(Fe_(1-x)Mn_x)Ni_(12)而分散到Cu基体中,因此极限固溶体合金成分为[M_(1/13)Ni_(12/13)]_(30)Cu_(70)=[(Fe_(1-x)Mn_x)Ni_(12)]Cu_(30.3),M=(Fe_(1-x)Mn_x).采用X射线衍射和电化学腐蚀测试等方法,研究了[(Fe_(1-x)Mn_x)Ni_(12)]Cu_(30.3)合金的微观组织与耐腐蚀性能的关系.实验结果表明,对应于极限固溶体状态的[(Fe_(0.75)Mn_(0.25))Ni_(12)]Cu_(30.3)合金,在3.5%NaCl溶液中具有相对好的耐腐蚀性能. 展开更多
关键词 CU-NI合金 Fe(Mn)添加 溶体模型 团簇结构 耐腐蚀性能
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基于稳定固溶体团簇模型的无扩散阻挡Cu合金薄膜的成分设计 被引量:1
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作者 杨冕 利助民 +4 位作者 李晓娜 李南军 郑月红 朱瑾 董闯 《表面技术》 EI CAS CSCD 北大核心 2020年第5期48-60,97,共14页
随着超大规模集成电路的发展,器件特征尺寸不断缩小,必然会出现Cu互连扩散阻挡层厚度无法进一步减小等瓶颈问题。因此,开发新型无扩散阻挡层Cu合金薄膜(Cu种籽层)势在必行。该新型互连结构在长时间的中高温(400~500℃)后续工艺实施过程... 随着超大规模集成电路的发展,器件特征尺寸不断缩小,必然会出现Cu互连扩散阻挡层厚度无法进一步减小等瓶颈问题。因此,开发新型无扩散阻挡层Cu合金薄膜(Cu种籽层)势在必行。该新型互连结构在长时间的中高温(400~500℃)后续工艺实施过程中,需同时具备高的稳定性(不发生互扩散反应)和低的电阻率。基于此,首先综述了目前无扩散阻挡层结构的研究现状及问题,然后对基于稳定固溶体团簇模型设计制备的无扩散阻挡Cu-Ni-M薄膜的研究工作进行了梳理,通过多系列薄膜微观结构、电阻率及稳定性的对比,深入探讨了第三组元M的选择原则及其对薄膜热稳定性的影响。为进一步验证稳定固溶体团簇模型的有效性,对第二组元的变化进行了相关讨论。结果证实,选取原子半径略大于Cu、难扩散且难溶的元素作为第三组元M,薄膜表现出良好的扩散阻挡能力;当M/Ni=1/12,即合金元素完全以团簇形式固溶于Cu基体时,薄膜综合性能达到最优,能够满足微电子行业的要求。所有研究表明,稳定固溶体团簇模型在无扩散阻挡层Cu合金薄膜的成分设计方面十分有效,该模型也有望在耐高温Cu合金及抗辐照材料成分设计方面推广使用。 展开更多
关键词 铜合金薄膜 无扩散阻挡结构 稳定固溶体团簇模型 成分设计 热稳定性 电阻率
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Mg_(15)X(X=Al,Zn,Ca,Nd,Er)固溶体结构稳定性及电子特性的第一性原理计算
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作者 孙丽 崔晓明 +3 位作者 白朴存 杜赵新 王争光 刘永宏 《热加工工艺》 北大核心 2022年第8期43-47,共5页
利用基于密度泛函理论的Castep软件构建了Mg_(15)X(X=Mg,Al,Zn,Ca,Nd,Er)固溶体模型。采用第一性原理计算了其晶格常数、结构稳定性及电子特性。结果表明:相对于Mg_(16)结构而言,Mg_(15)X(X=Al,Zn,Ca,Nd,Er)固溶体结构的c/a值均有所减小... 利用基于密度泛函理论的Castep软件构建了Mg_(15)X(X=Mg,Al,Zn,Ca,Nd,Er)固溶体模型。采用第一性原理计算了其晶格常数、结构稳定性及电子特性。结果表明:相对于Mg_(16)结构而言,Mg_(15)X(X=Al,Zn,Ca,Nd,Er)固溶体结构的c/a值均有所减小,其中Mg_(15)Nd和Mg_(15)Er固溶体的c/a值减小幅度较大,预测在镁基体中添加适量稀土元素Nd或Er,有利于提高镁合金的延展性。Mg_(15)X(X=Mg,Al,Zn,Ca,Nd,Er)结构的形成热和结合能的计算结果均为负值,这表明这些固溶体结构能稳定存在,镁合金中Al、Nd、Er的固溶强化作用优于Ca、Zn的。Mg_(15)Er与Mg_(15)Nd结构稳定性较好的电子机制为Mg(s)、(p)分别与Er(d)、(f)和Nd(d)、(f)轨道价电子强烈杂化,表现出较强的共价键。 展开更多
关键词 镁合金 合金化 Mg_(15)X固溶体模型 电子特性 第一性原理
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第一性原理计算在高熵合金中的应用
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作者 刘海洋 刘华英 《热处理技术与装备》 2024年第2期59-65,共7页
第一性原理计算作为一种无需任何实验参数的理论计算方法,是现阶段解决实验理论问题和预测新材料结构性能的有力工具。由于高熵合金为无序固溶体合金,晶格中原子的排布是随机的,这给固溶体模型的构建带来了困难。基于第一性原理综述了... 第一性原理计算作为一种无需任何实验参数的理论计算方法,是现阶段解决实验理论问题和预测新材料结构性能的有力工具。由于高熵合金为无序固溶体合金,晶格中原子的排布是随机的,这给固溶体模型的构建带来了困难。基于第一性原理综述了高熵合金结构常用的构建方法(简单超胞法、特殊准无序超胞法、虚拟晶体近似法和相干势近似法)及其在高熵合金性能预测中的应用和局限性。 展开更多
关键词 第一性原理计算 高熵合金 溶体模型
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BaO-TiO_2-ZrO_2系热力学优化与计算及其应用 被引量:2
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作者 龚伟平 陈腾飞 金展鹏 《矿冶工程》 EI CAS CSCD 北大核心 2001年第3期93-95,共3页
评估了ZrO2 TiO2 系现有相图和热力学数据 ,利用CALPHAD技术优化计算了其相图。采用替换式溶体模型来处理液相和固溶体相 ,ZrTiO4 用化合物能量模型来描述 ,ZrTi2 O6则处理为线性化合物。再利用己获得的BaO TiO2 系的相图和热力学数据 ... 评估了ZrO2 TiO2 系现有相图和热力学数据 ,利用CALPHAD技术优化计算了其相图。采用替换式溶体模型来处理液相和固溶体相 ,ZrTiO4 用化合物能量模型来描述 ,ZrTi2 O6则处理为线性化合物。再利用己获得的BaO TiO2 系的相图和热力学数据 ,预测了ZrO2 TiO2 BaO体系相图。最后研究了BaTi4 O9 ZrO2 系介质谐振器材料的微波介电性能。并以ZrO2 TiO2 展开更多
关键词 热力学 溶体模型 微波介电陶瓷 BaO-TiO2-ZrO2系
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A Theoretical Model on Solvus Line Prediction of Film and Its Application in Nanogranular Al-Cu System 被引量:1
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作者 徐山清 孟庆平 +1 位作者 戎咏华 徐祖耀 《Journal of Shanghai Jiaotong university(Science)》 EI 2007年第3期341-346,共6页
A theoretical model on the solvus line prediction of a film was proposed and applied to a nanogranular A1-Cu system. The calculation results show that the solvus line of solute Cu will markedly lower with the decrease... A theoretical model on the solvus line prediction of a film was proposed and applied to a nanogranular A1-Cu system. The calculation results show that the solvus line of solute Cu will markedly lower with the decrease of grain size, namely, the starting temperature of θ (Al2Cu) precipitation in a nanogranular A1-Cu film will markedly lower than that of conventional coarse grain alloy with the same Cu concentration, and the precipitation temperatures calculated are comparable with the experimental ones. The theoretical model can be simply used to calculate the starting temperature of precipitation in A1-Cu films under three states: ① films with substrate; ②films without substrate; ③ultrafine grain bulk alloy. As a result, the model is universal, moreover, can be, in principle, used to predict precipitation temperature in other systems. 展开更多
关键词 theoretical model nanogranular films A1-Cu system SOLUBILITY PRECIPITATION
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Quantitative characterization of lamellarαprecipitation behavior of IMI834 Ti-alloy in isothermal and non-isothermal heat treatments 被引量:3
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作者 Xue-yan LIU Hong-wei LI +1 位作者 Mei ZHAN Hong-rui ZHANG 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2022年第1期162-174,共13页
To reveal the affecting mechanism of cooling rate on lamellarαprecipitation,the precipitation behaviors of lamellarαphase in IMI834 titanium alloy during isothermal and non-isothermal heat treatments were quantitati... To reveal the affecting mechanism of cooling rate on lamellarαprecipitation,the precipitation behaviors of lamellarαphase in IMI834 titanium alloy during isothermal and non-isothermal heat treatments were quantitatively characterized using experimental analysis.Critical precipitation temperatures at various cooling rates were obtained using thermal dilatation testing.Using metallographic microscopy,electron microprobe analysis,and data fitting methods,the quantitative evolution models of average width,volume fraction,and solute concentration in theαandβphases were built for different temperatures or cooling rates.A comparison between the two precipitation behaviors showed that the average width and volume fraction of lamellarαphase under non-isothermal conditions were smaller than those under isothermal conditions.With increasing cooling rate,the average width and volume fraction were decreased significantly,and the critical precipitation temperatures were reduced.This phenomenon is mainly attributed to the decreased diffusion velocity of solutes Al,Mo,and Nb with increasing cooling rate. 展开更多
关键词 heat treatment lamellarαphase precipitation morphology evolution critical precipitation temperature volume fraction model solute concentration evolution model
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Vapor-Liquid Equilibrium of Copolymer+ Solvent Systems: Experimental Data and Thermodynamic Modeling with New UNIFAC Groups
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作者 Roégrio A.G.Sé Martín Aznar 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2008年第4期605-611,共7页
Vapor-liquid equilibrium (VLE) data for copolymer solutions are necessary for several chemical processes. However, VLE data for copolymer solutions in the published report are rare. In this study, experimental VLE d... Vapor-liquid equilibrium (VLE) data for copolymer solutions are necessary for several chemical processes. However, VLE data for copolymer solutions in the published report are rare. In this study, experimental VLE data for binary systems copolymer+solvent were obtained using a gravimetric-sorption apparatus. The studied systems were hexane+poly (21% acrylonitrile-co-butadiene), hexane+poly (33% acrylonitrile-co-butadiene), hexane+poly (51% acrylonitrile-co-butadiene), hexane+poly (23% styrene-co-butadiene), hexane+poly (45% styrene-co-butadiene), and benzene+poly (44% styrene-co-methyl methacrylate) in the range 50-70℃. The experimental data were correlated with the UNIFAC and Elbro-FV group contribution models for the activity coefficient. Two sets of functional groups had been used to represent the monomers in copolymers: literature groups and new proposed groups. The mean deviations between experimental and calculated mass fractions about 2.4% with Elbro- FV and 13.3% with Zhong were observed when the groups proposed in this study were used, and of 3.5% for E1- bro-FV and 13.2% for Zhong, when literature grouns were used. 展开更多
关键词 COPOLYMERS gravimetric sorption vapor-liquid equilibrium
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Zirconium Diboride Powders Synthesized by Boro/Carbothermal Reaction Using Sol-Gel Technology
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作者 季惠明 范红娜 +1 位作者 丰红军 孙晓红 《Transactions of Tianjin University》 EI CAS 2015年第3期228-233,共6页
A single phase of zirconium diboride (ZrB2) powder was successfully synthesized by sol-gel method in Zr-B-C-O system, using zirconium oxychloride (ZrOC12 ~ 8H20), nano-scale boron and suerose(C12H22011)as the st... A single phase of zirconium diboride (ZrB2) powder was successfully synthesized by sol-gel method in Zr-B-C-O system, using zirconium oxychloride (ZrOC12 ~ 8H20), nano-scale boron and suerose(C12H22011)as the starting materials and propylene oxide (PO) as complexing agent at a low temperature. Simultaneously, the experimen- tal and theoretical studies of ZrB2 synthesized by boro/carbothermal reduction from novel sol-gel technology were discussed. The results indicated that the pure rod-like ZrB2 powder without residual ZrO2 phase could be obtained with a B/Zr molar ratio of 3.5 at 1 400~C in argon atmosphere. Besides, in this study, a kinetic model for the Zr-B-C-O sys- tem producing ZrB2 by boro/carbothermal reaction was established based on thermodynamic analysis. It was also ob- served that, with the increase of reaction temperature, the reaction which produced ZrB2 powders changed from the borothermal reaction to boro/carbothermal reaction in the Zr-B-C-O system. 展开更多
关键词 zirconium diboride boro/carbothermal reaction kinetic model sol-gel method
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Growth of gas bubbles in the biotissues with convective acceleration
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作者 S. A. Mohammadein K. G. Mohamed 《International Journal of Biomathematics》 2014年第6期223-238,共16页
This paper presents formulae and explanation about the growth of a convective gas bubble in the blood and other tissues of divers who surface too quickly, concentration distribution around the growing bubble is also p... This paper presents formulae and explanation about the growth of a convective gas bubble in the blood and other tissues of divers who surface too quickly, concentration distribution around the growing bubble is also presented. The formulae are valid all over the growth stages, i.e. under variable ambient pressure while the diver is ascending, and under constant ambient pressure at diving stops or at sea level. The mathematical model is solved analytically by using the method of combined variables. The growth process is affected by tissue diffusivity, concentration constant and the initial void fraction, which is the dominant parameter. Results show that, the time of the complete growth, in the convective growth model, is shorter than those earlier presented by Mohammadein and Mohamed [Concentration distribution around a growing gas bubble in tissue, Math. Biosci. 225(1) (2010) 11-17] and Srinivasan et al. [Mathematical models of diffusion- limited gas bubble dynamics in tissue, J. Appl. Physiol. 86 (1999) 732-741] for the growth of a stationary gas bubble, this explains the effect of bubble motion on consuming the oversaturated dissolved gas from the tissue into growing bubble which leads to increment in the growth rate to be more than those presented in the previous stationary models. 展开更多
关键词 Gas bubble concentration distribution convective growth method of com- bined variables.
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