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国家自然科学基金(50831003)

作品数:26 被引量:47H指数:4
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26 条 记 录,以下是 1-10
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冷速对液态Ge凝固过程中微观结构的影响
采用Stillinger-Weber势对液态金属Ge在3个不同冷速下的凝固过程进行了分子动力学模拟,并运用对相关函数、键角分布函数、扩散系数、HA键型指数等分析方法对液态Ge凝固过程中的微观结构演变进行了分析。结果表明,...
朱长银谢泉高廷红
关键词:凝固过程分子动力学模拟
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Rolling-induced microstructure change in Zr_(65)Al_(7.5)Ni_(10)Cu_(12.5)Ag_5 bulk metallic glass被引量:3
2011年
The microstructures and free-volume evolutions of as-cast and pre-annealed Zr65Al7.5Ni10Cu12.5Ag5 bulk metallic glasses during rolling deformation have been investigated. No phase transformation is detected in the as-cast/rolled specimen. However,the structural stability of the glass against plastic deformation is worse after pre-annealing,indicated by nanocrystallization in preannealed/rolled specimens with large deformation degrees. Moreover,with increasing deformation degree,the free-volume content in a pre-annealed/rolled specimen increases at a lower average rate than that in an as-cast/rolled specimen.
ZHOU Wei LU BinFeng KONG LingTi LI JinFu ZHOU YaoHe
关键词:大块金属玻璃自由体积
凝固条件对液态Ca7Mg3合金纳米结构演变影响的模拟研究
采用分子动力学方法对两种不同冷却速率对液态CaMg合金快速凝固过程中纳米结构演变的影响进行了模拟研究。采用Honeycutt-Andersen键型指数法、原子团类型指数法、可视化分析等方法对凝固过程中微观团簇结构演变进行...
周丽丽刘让苏田泽安刘全慧
关键词:凝固过程分子动力学模拟
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Liquid fragility of the unsaturated polyester resin
2013年
Curing behaviors of the unsaturated polyester resin (UPR) containing 1-1.8 wt% methyl ethyl ketone peroxide (MEKP) initiator are investigated. The viscosity, gelation and vitrification transition of the UPR-MEKP systems are examined using the rotating viscometer and differential scanning calorimetry (DSC). A liquid fragility parameter, Mc , defined as the viscosity variation rate of the liquids towards the curing temperature is presented. It is found that Mc has a good negative relation with the glass transition temperature (Tg ) in the systems. Mc can be used for predicting the stability of the cured amorphous systems. The relationship between the liquid and cured thermoset polymer systems is studied from both the thermodynamic and kinetic point of view.
ZHAO XiaoLinBIAN XiuFangYANG ChunChengWANG XinZhu
关键词:C-C
Influences of Similar Elements on Glass Forming Ability and Magnetic Properties in Al-Ni-La Amorphous Alloy
2010年
Similar element substitution has been applied for improving glass forming ability (GFA) in Al 86 Ni 9 La 5 amorphous alloy. The effects of La-Ce and Ni-Co pairs on the GFA, magnetic properties and hardness of Al-Ni-La alloy were investigated by using X-ray diffraction (XRD), transmission electron microscopy (TEM), differential scanning calorimetry (DSC), magnetometer and hardness-tester. The results show the GFA of the samples in the order of Al 86 (Ni 0.5 Co 0.5 ) 9 (La 0.5 Ce 0.5 ) 5 < Al 86 Ni 9 La 5
Guihua Li Weimin Wang Xiufang Bian Li Wang Jiteng Zhang Rui Li Tao Huang
关键词:玻璃形成能力磁性质差示扫描量热法
过冷液态和非晶态金属Pb等温驰豫过程中bcc相的形成和演变特性(英文)被引量:2
2011年
采用分子动力学模拟方法和团簇类型指数法,对过冷液态和非晶态金属Pb在等温驰豫过程中bcc相的形成和演变特性进行研究。结果表明:bcc相的形成和演变密切依赖等温驰豫过程的初始温度和初始结构,在过冷液态区,bcc相很容易形成并在模拟时间范围内保持稳定;而在非晶态区,bcc相先形成并随后部分转变为hcp相,当驰豫的初始温度在较低的153K和113K时,hcp和fcc相不经历亚稳bcc相而直接在非晶态结构中形成;这说明Ostwald的"步进原则"在过冷液态和非晶态Pb等温驰豫过程中是有效的,并且,亚稳bcc相起到重要的晶化前驱的作用。
周丽丽刘让苏田泽安刘海蓉侯兆阳朱轩民刘全慧
关键词:分子动力学模拟
Icosahedral medium-range order formed in Mg_(70)Zn_(30) metallic glass: a larger-scale molecular dynamics simulation被引量:1
2011年
A larger-scale Mg70Zn30 alloy system including 100000 atoms has been simulated by using the molecular dynamics method to investigate the icosahedral medium-range order (IMRO) formed in the Mg70Zn30 metallic glass. It is found that the simulated pair distribution function of Mg70Zn30 metallic glass is in good agreement with the experimental results. The glass transition temperature Tg is near 450 K under the cooling rate of 1×1012 K/s. The icosahedral local structures play a critical role in the formation of metallic glass, and they are the dominant local configurations in the Mg70Zn30 metallic glass. The IMRO in the Mg70Zn30 metallic glass is characterized by certain types of extended icosahedral clusters combined by intercross-sharing atoms in the form of chains or dendrites. The size distributions of these IMRO clusters present a magic number sequence of 19, 23, 25, 27, 29, 31, 33, 35, 37, 39,. . . , and the magic clusters can be classified into three types according to their compactness. The IMRO clusters grow rapidly in a low-dimensional way with cooling, but this growth is limited near Tg.
侯兆阳刘让苏田泽安王晋国
关键词:玻璃形成中程分子动力学方法
Catalytic oxidation of phenol in wastewater-A new application of the amorphous Fe_(78)Si_9B_(13) alloy被引量:4
2012年
The amorphous Fe78Si9B13 alloy was used as a heterogeneous Fenton catalyst in the process of phenol degradation.The influences of main operating parameters such as reaction temperature,catalyst amount,hydrogen peroxide dosage and initial pH of solution on phenol degradation rate were investigated.The maximum mineralization of phenol was achieved at 60°C,6 g/L Fe78Si9B13, 0.31 mol/L hydrogen peroxide,with an initial pH of 2.5.More than 99%of phenol was completely removed under the optimum conditions within 10 min for a solution containing 1000 mg/L of phenol.Batch experiments for solutions containing phenol con- centrations ranging from 50 to 2000 mg/L were investigated under the above conditions and the same excellent degradation rate was obtained.The Fe78Si9B13 showed better catalytic activity than iron powder and Fe 2+ .Addition of n-butannol(hydroxyl radical scavenger)decreased the degradation rate of phenol,which demonstrates that hydroxyl radicals were mainly responsible for the removal of phenol.We demonstrated that phenol may be degraded by hydroxyl radicals decomposed by hydrogen peroxide on the surface of Fe78Si9B13 and illustrated the reaction mechanism for this process.This amorphous alloy exhibited high stability in recycling experiments and showed excellent reuse performance even after continuous operations of 8 cycles.
WANG PanBIAN XiuFangLI YanXin
关键词:FE78SI9B13苯酚溶液初始PH值
铝基非晶合金中预峰与物理性能的关系(英文)
2011年
为了研究Fe对Al基非晶合金的影响,通过各种技术对Al84Ni10La6和Al84Ni9Fe1La6的结构与性能进行了研究。结果表明:加入1%Fe(摩尔分数)增加了结构因子中预峰的面积并降低了晶态与非晶态热膨胀系数之间的差异;加入1%Fe提高了Al-Ni-La合金的非晶形成能力、显微硬度、断裂韧性、电阻率、抗磁性和耐腐蚀性,这是由添加1%Fe引起的中程序及自由体积的变化导致的。
李瑞王伟民马海健李桂华秦敬玉张忠华唐兴伟
关键词:铝基非晶自由体积磁性耐腐蚀
熔体初始温度对液态金属Ni凝固过程中微观结构演变影响的模拟研究被引量:1
2013年
采用量子Sutton-Chen多体势,对熔体初始温度热历史条件对液态金属Ni快速凝固过程中微观结构演变的影响进行了分子动力学模拟研究.采用双体分布函数g(r)曲线、键型指数法、原子团类型指数法和三维可视化等分析方法对凝固过程中微观结构的演变进行了分析.结果表明:熔体初始温度对凝固微结构有显著影响,但在液态和过冷态时的影响并不明显,只有在结晶转变温度Tc附近才开始充分显现出来.体系在1×1012K/s的冷速下,最终均形成以1421和1422键型或面心立方(12000120)与六角密集(1200066)基本原子团为主的晶态结构.末态时,不同初始温度体系中的主要键型和团簇的数目有很大的变化范围,且与熔体初始温度的高低呈非线性变化关系.然而,体系能量随初始温度呈线性变化关系,初始温度越高,末态能量越低,其晶化程度越高.通过三维可视化分析进一步发现,在初始温度较高的体系中,同类团簇结构的原子出现明显的分层聚集现象,随着初始温度的下降,这种分层现象将被弥散开去.可视化分析将更有助于对凝固过程中微观结构演变进行更为深入的研究.
邓阳刘让苏周群益刘海蓉梁永超莫云飞张海涛田泽安彭平
关键词:微观结构分子动力学模拟
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