用分子动力学模拟和中子粉末衍射研究烧结过程中nc-SiC粉末表面向晶界的转变

Q2 Chemistry
Marcin Wojdyr, Yifei Mo, E. Grzanka, S. Stelmakh, S. Gierlotka, T. Proffen, T. W. Żerda, B. Palosz, I. Szlufarska
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引用次数: 5

摘要

摘要本文报道了一种粒径在7纳米到11纳米之间的实验nc-SiC陶瓷的结构分析,以及计算机生成的类似粒径的样品。比较了在不同压力下烧结的真实试样和虚拟试样的对分布函数。将标准尺寸应变法应用于模拟模型,并对模拟结果进行了讨论。提出的模型是原子理解纳米陶瓷加工-结构关系和原子水平解释衍射图样的第一步。碳化硅(SiC)基陶瓷具有高硬度、高熔融温度、重量轻、化学稳定性等优异的物理和化学性能,具有广泛的应用前景。众所周知,将多晶陶瓷的晶粒尺寸减小到纳米级可以进一步改善其力学性能[1-3]。例如,最近对纳米晶(nc) SiC的实验表明,这种材料的硬度增加了[4]。最近的计算机模拟揭示了这种所谓的nc-SiC超硬度的原子机制[5]。尽管纳米碳化硅具有很好的性能,但对这种材料的加工-结构-性能关系的详细了解仍然缺乏。x射线和中子衍射是强大且常用的微结构表征技术;然而,分析nc材料的衍射模式提出了额外的挑战。由于纳米颗粒的表面体积比增加,晶界(GB)占据了材料的很大体积分数,并且具有相干性
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Transition of nc-SiC powder surface into grain boundaries during sintering by molecular dynamics simulation and neutron powder diffraction
Abstract. We report a structural analysis of experimental nc-SiC ceramics with grain sizes ranging from 7 nm to 11 nm in diameter and computer generated samples of similar grain sizes. Pair Distribution Functions (PDFs) of real and virtual samples sintered under different pressures are compared. The standard size-strain methods are applied to the simulated mod-els and the results are discussed. Presented model is the first step toward atomistic under-standing of the processing-structure relations and atomic-level interpretation of diffraction patterns for nanoceramics. Introduction Silicon Carbide (SiC) based ceramics have many technological applications, which originate from their remarkable physical and chemical properties, e.g. high hardness, high melting temperature, light weight, and chemical stability. It is known that decreasing the grain size of polycrystalline ceramics to the nanometre regime can further improve their mechanical prop-erties [1-3]. For example, recent experiments on nanocrystalline (nc) SiC have demonstrated an increased hardness of this material [4]. Atomistic mechanisms underlying this so-called superhardness of nc-SiC have been revealed in recent computer simulations [5]. Despite of all the promising properties of nc-SiC, a detailed understanding of the processing – structure – property relations in this material is still lacking. X-ray and neutron diffractions are powerful and commonly used techniques for microstruc-ture characterization; however, analysis of diffraction patterns of nc materials presents addi-tional challenges. Due to an increased surface-to-volume ratio of nanoparticles, grain boundaries (GB) occupy a significant volume-fraction of the material and the coherently
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来源期刊
CiteScore
1.47
自引率
0.00%
发文量
0
审稿时长
3 months
期刊介绍: Zeitschrift für Kristallographie International journal for structural, physical, and chemical aspects of crystalline materials ISSN 0044-2968 Founded in 1877 by Paul Groth Zeitschrift für Kristallographie is one of the world’s oldest scientific journals. In original papers, letters and review articles it presents results of theoretical or experimental study on crystallography.
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