液态金属Cu凝固过程中晶体形核与生长及纳米团簇结构的演变特性

采用分子动力学方法和Quantum Sutton-Chen（Q-SC）多体势,对含有5万个液态金属铜（Cu）原子系统在凝固过程中的晶体成核与生长规律及纳米团簇微观结构转变特性进行了模拟跟踪研究.运用Honeycutt-Andersen（HA）键型指数法和新的原子团类型指数法（CTIM-2）分析了金属Cu原子的成键类型和原子团簇微观结构演变特性.结果发现：在以1.0×1013K/s速度冷却时,体系最终形成晶态与非晶态结构共存的混合结构,非晶转化温度约为673K,结晶起始温度为373K.在以4.0×1012K/s速度冷却时,结晶起始温度为673K,系统形成以1421和1422二种键型或由其构成的面心立方（fcc）（12000120）和六角密集（hcp）（1200066）基本原子团为主体的晶态结构,尤其是由1421键型构成的面心立方基本原子团在晶核生长和纳米团簇结构形成过程中占主导地位.形核和生长过程对凝固微观结构演变特性有重要的影响.     

驱动力对瓦斯气体水合物成核诱导时间的影响

为探寻多组分瓦斯混合气体水合物成核分布规律,依据Sloan水合物相平衡软件计算驱动力,运用可视化实验装置开展不同驱动对多组分瓦斯混合气体水合物成核诱导时间的影响。当多组分瓦斯混合气体G,和G,分别在20、18和16℃的温度时,测定瓦斯水合物的成核诱导时间。结果表明：多组分瓦斯混合气水合物生成的诱导时间随反应体系驱动力的增大而缩短,且呈指数趋势减小;多组分瓦斯混合气中重烃的含量会影响水合物的含气量,且在相同的实验条件下混合气中的重烃含量越高,水合物的含气量越高;多组分瓦斯混合气水合物诱导时间还受到气体组分浓度的影响,其中重烃的浓度越高,水合物生成的诱导时间就越短。驱动力的变化对重烃含量较高的混合气水合物生成诱导时间影响较小。     

Experimental study on crystallization kinetics of alkali feldspar under high T-P conditions

In the granite-NaF-H₂O system, there exists a nucleation lag in the course of alkali feldspar crystallization indicated by experiments on crystallization kinetics. The nucleation lag time is about 18 h at 700℃ and about 6 h at 650℃. Meanwhile, both nucleation rate and crystal-growth rate of alkali feldspar are not constant during the crystallization process, but vary with crystal- lization time. Here we suggest that the lag time should be taken into account in the calculation formula of nucleation rate and crystal-growth rate to obtain more reliable parameters.     

Preparation and characterization of SiO2 non-catalytic nucleation coating for the solidification of undercooled melt

SiO2 non-catalytic nucleation films were coated onto a ceramic substrate and the inner surface of a ceramic crucible by the Sol-Gel method. The surface morphology of the coatings was characterized with an atomic force microscope and a scanning electronic microscope. The non-catalytic effect of the coating on the heterogeneous nucleation of metal melts was tested through measuring the nucleation undercooling. Investigation results indicated that the prepared coating could act as a baffle-wall to prevent the metal melt from nucleating heterogeneously on the inner surface of the crystalline crucible. The tiny holes with a diameter below 2 μm and heaves on the coating surface have no evident effect on the undercooling of metal melts. For a poly-layer coating, the super-layer can cover the cracks in the sub-layers, which prevents the cracks in the coating from spreading in the direction vertical to the coating layers and thus eliminates the effect of cracks on the coating.     

超临界水中碳酸钾成核机理的分子动力学模拟

针对超临界水对催化剂成核过程的影响机制问题,采用分子动力学模拟方法系统研究K2,CO3在不同温度和密度的超临界水中的成核过程.通过对体系的相互作用能、径向分布函数、配位数及体系氢键网络结构变化的分析,揭示了在K2,CO3成核过程中K+、CO32-与水分子间的相互作用机理.结果表明:在超临界态下,随着温度的升高、密度的降低,水溶液体系氢键结构破坏,水分子与K+和CO32-的作用急剧降低,K+和CO32-在静电作用下可冲破水分子的静电屏蔽,从而碰撞聚合形成离子对,继而进一步团聚成核;体系温度越高、密度越小,K2,CO3越易形成小而分散的团簇.     

不同形核机制下对动态再结晶过程模拟研究

为了研究形核机制对多晶金属材料热加工过程的影响,通过建立动态再结晶的二维元胞自动机模型,模拟了3种形核机制下动态再结晶组织的演化过程,得到了热加工过程中再结晶平均晶粒尺寸的变化规律及生长动力学特征.模拟结果表明,再结晶平均晶粒尺寸的变化规律由形核机制和生长方式共同决定,但稳态时的平均晶粒尺寸只与总的形核数目有关;生长动力学曲线均呈S形,其变化规律符合JMAK理论;Avrami指数的大小取决于晶核的空间分布.     

用非均相形核法制备Cu包裹MoSi2复合粉体

采用非均相形核法制备铜包裹MoSi2的复合粉体.利用场发射扫描电镜、X射线衍射仪、电子探针等分析手段对复合粉体进行表征,并讨论包裹结构的形成机制和影响因素.结果表明,采用非均相形核法可以制备出MoSi2颗粒表面被细小的铜微晶包裹的复合粉体;用壬基酚聚氧乙烯醚作为分散剂有助于提高纳米铜的稳定性,并能有效防止复合粉体的团聚,MoSi2颗粒的分散性得到显著改善,包裹效果较好;MoSi2颗粒大小和形状对复合粉体的包裹情况有较大影响;包裹结构取决于铜在MoSi2颗粒表面的沉积以及对复合粉体团聚的控制.     

碳含量对中碳含钒微合金钢晶内铁素体等温形成的影响规律

研究了碳质量分数分别为0.26%, 0.33%和0.42%的三种含钒微合金钢在600, 550, 500和450℃下等温处理时碳对晶内铁素体形成的影响,测量了不同等温温度处理后钢的维氏硬度、500℃下晶界和晶内铁素体的纳米硬度,并探讨了晶内铁素体的形核位置. 结果表明:在相同温度下等温处理时,随着钢中碳含量的增高,钢中非共析铁素体的含量降低,铁素体晶粒的尺寸减小,钢的硬度升高. 在500℃等温处理后,晶界铁素体的纳米硬度远高于晶内铁素体的纳米硬度;且随着碳含量的增高,晶界和晶内铁素体的纳米硬度都随之升高,但各实验钢中晶内铁素体的纳米硬度相差不大. 适当的夹杂物和先析出晶内铁素体都可以作为形核位置诱导晶内铁素体析出.     

Formation and transformation of volatile nanoparticles from a diesel engine during exhaust dilution

A classic H 2 SO 4-H 2 O binary homogeneous nucleation model coupled to an aerosol dynamics model,suitable for studying the formation and transformation of volatile nanoparticles (VNPs) during diesel engine exhaust dilution,has been developed.Using the H 2 SO 4-H 2 O binary homogeneous nucleation model,the nucleation ratio and molecular cluster size were calculated.The effect of aerosol dynamic processes on VNP number size distributions was studied.The effects of fuel sulfur content (FSC) and sampling conditions in the laboratory on VNP number size distributions were also calculated.Our simulations demonstrated that nucleation increased the cluster number concentration and that FSC,temperature and humidity significantly affected the nucleation ratio and molecular cluster size.Coagulation promoted the evolution of cluster-particle size distributions from monodisperse to polydisperse.Soot present in the exhaust can suppress the formation of VNPs.FSC and sampling conditions,like the primary dilution temperature,the primary dilution relative humidity,residence time and the primary dilution ratio have significant effects on VNP number size distributions.     

银溶胶均相成核过程的研究

利用紫外光谱测定了柠檬酸钠还原硝酸银制备银溶胶的成核诱导期,考察了溶液温度和过饱和度对反应诱导期的影响.结合均相成核理论,得到当溶液的过饱和浓度大于或等于4×108时体系为均相成核过程.结果表明,诱导期随着温度和过饱和浓度的上升而下降.同时计算出不同反应温度下纳米银的固-液界面张力,并与经验理论模型的数据结果加以比较,实验预测结果低于模型值.本实验通过测定银溶胶制备过程中银离子的浓度变化验证了紫外光谱测定反应诱导期的可行性.