NOVEL FORMATION AND DECAY MECHANISMS OF NANOSTRUCTURES ON THE SURFACE

For decades the research on thin-film growth has attracted considerable attention as these kinds of materials have the potential for a new generation of device application. It is known that the nuclei at the initial stage of the islands are more stable than others and certain atoms are inert while others are active. In this paper, by using kinetic Monte Carlo simulations, we will show that, when a surfactant layer is used to mediate the growth, a counter-intuitive fractal-to-compact island shape transition can be induced by increasing deposition flux or decreasing growth temperature. Specifically, we introduce a reaction-limited aggregation (RLA) theory, where the physical process controlling the island shape transition is the shielding effect of adatoms stuck to the stable islands on the incoming adatoms. Moreover, the origin of a transition from triangular to hexagonal and then to inverted triangular as well as the decay characteristics of three-dimensional islands on the surface and relations of our unique predictions with recent experiments will be discussed. Furthermore, we will present a novel idea to make use of the condensation energy of adatoms to control the island evolution along a special direction.     

Ab initio molecular dynamics study on the local structures in Ce_(70)Al_(30) and La_(70)Al_(30) metallic glasses

Ab initio molecular dynamics simulations were performed to investigate the effect of similar elements on the shortto medium-range atomic packing features in Ce_(70)Al_(30) and La_(70)Al_(30) glass-forming alloys. 4 f electrons of Ce element in Ce_(70)Al_(30) alloy were properly treated in electronic calculations. The local atomic structures in both alloys are qualitatively similar. However, the local environments of Al atoms in Ce_(70)Al_(30) alloy show fluctuation with temperature in the cooling process, which could result from 4 f electrons of Ce elements. Surprisingly, the medium-range atomic packing features of Al atoms in both MGs are quite different, although Ce and La elements are similar. These findings are useful for understanding the enhanced glass-forming ability by similar element substitution in RE-based MGs from a medium-range structure perspective.     

表面三维纳米结构在衰变过程中的层间质量传输机制

文章研究了三维纳米结构的稳定性和退化机制，提出了两种层间传输机制：any-site descent(ASD)机制和selective-site descent(SSD）机制，并用动力学蒙特卡模拟方法研究了这两个理论模型，结果表明，ASD和SSD机制为目前关于fcc(111）和fcc(100）表面上的三维纳米结构的形成，表面形貌演化和稳定性提供了一个微观尺度上的深入理解。     

High Mixing Entropy Enhanced Energy States in Metallic Glasses

Owing to the nonequilibrium nature, the energy state of metallic glasses(MGs) can vary a lot and has a critical influence on the physical properties. Exploring new methods to modulate the energy state of glasses and studying its relationship with properties have attracted great interests. Herein, we systematically investigate the energy state, mixing entropy and physical properties of Zr–Ti–Cu–Ni–Be multicomponent high entropy MGs by experiments and simulations. We find that the energy state inc...     

非晶中结构遗传性及描述

非晶态物质广泛存在于人们的日常生活和工业生产活动中,但人们对其原子结构及其结构与性能关系的认识还远不如对晶体材料那样充分.非晶态物质的原子结构不具备空间平移对称性,这使得传统针对晶体材料的实验技术和手段无法直接有效地应用到非晶态物质的结构分析中.用常规的衍射实验数据分析方法并不能直接地观察到非晶态物质的本征结构特征,但这些实验衍射数据往往隐含有极其重要的微观结构信息.本文简要综述了这些衍射数据背后所隐含的与金属玻璃中程序相关的结构信息.研究发现,非晶态物质中的一类隐含序与晶体结构中的球周期序紧密相关,意味着非晶态物质与晶体材料之间在原子结构上存在着非凡的同源性.进一步的研究结果还表明,不同隐含拓扑序之间纠缠的强弱与体系本身的玻璃形成能力存在明显的对应关系,这为衡量金属合金玻璃形成能力强弱的经验规律——混乱原理提供了微观结构上的理解,同时为进一步深入认识和理解非晶态材料衍射数据所隐含的微观结构信息提供了新的分析思路和方法.     

Effect of icosahedral clusters on β-relaxations in metallic glasses

The most pronounced β-relaxation was found in the Y-based binary metallic glasses(MGs). The correlation betweenβ-relaxation and local atomic structure was studied. The dynamic mechanical measurements were performed for three chosen binary systems: Zr-, Ti-, and Y-based MGs. The experimental results show that, in each system,the larger negative enthalpy of mixing(?Hm) between the component elements makes β-relaxation become more pronounced. The less negative value of ?Hm facilitates the formation of icosahedral clusters, which have a pinning effect on the excitation of β-relaxations and correspondingly make the β-relaxation become less pronounced. These chemical effects on β-relaxations can only be compared in the same MG system, and it is not suitable for the comparison between different systems due to the different features of the major metallic elements.     

非晶合金及合金液体的局域五次对称性

简要回顾了从20世纪30年代至今,有关非晶合金及合金液体的局域结构五次对称性的实验、理论和模拟研究.在简单液体的早期研究中,人们已经意识到五次对称性在简单液体的无序结构、过冷和晶化等起着重要作用,二十面体短程序作为五次对称性的典型代表受到了广泛关注.自从Frank提出简单液体中二十面体短程序的结构单元,大量的理论和实验研究已经明确在简单液体、合金液体和金属玻璃中存在局域五次对称性,并且建立了局域五次对称性与合金液体复杂动力学行为、玻璃转变、液体-液体相变以及非晶合金的形变等统一的定量描述和物理图像,表明了局域五次对称性作为结构参量的简单、普遍和有效性.