选择性激光熔化制备的石墨烯/AlSi10Mg复合材料中石墨烯/AlC的界面特性：第一性原理与实验结果

The Interfacial Characteristics of Graphene/AlC in Graphene/AlSi10Mg Composites Prepared by Selective Laser Melting: First Principles and Experimental Results.

作者信息

Zhao Wenjie, Zhao Zhanyong, Bai Peikang, Zhang Lizheng, Han Bing, Du Wenbo

机构信息

School of Materials Science and Engineering, North University of China, Taiyuan 030051, China.

College of Mechatronics Engineering, North University of China, Taiyuan 030051, China.

出版信息

Materials (Basel). 2020 Feb 4;13(3):702. doi: 10.3390/ma13030702.

DOI:10.3390/ma13030702

PMID:32033202

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7040778/

Abstract

The AlC phase was precipitated via a reaction of graphene (Gr) with Al during selective laser melting (SLM). The interfacial nature of the Gr (0001)/AlC (0001) interface was determined using the first-principle calculation. The simulation results showed that the influence of the stacking site on the interfacial structure was limited and the Al-termination interface presented a more stable structure than the C-termination interface. The Al-termination-CH site interface had the largest work of adhesion (6.28 J/m) and the smallest interfacial distance (2.02 Å) among the four interfacial structures. Mulliken bond population analysis showed that the bonding of the Al-termination interface was a mixture of covalent and ionic bonds and there was no chemical bonding in the C-termination interface.

摘要

在选择性激光熔化（SLM）过程中，AlC相通过石墨烯（Gr）与Al的反应沉淀而成。使用第一性原理计算确定了Gr(0001)/AlC(0001)界面的界面性质。模拟结果表明，堆积位点对界面结构的影响有限，且Al端界面比C端界面呈现出更稳定的结构。在四种界面结构中，Al端-CH位点界面具有最大的粘附功（6.28 J/m）和最小的界面距离（2.02 Å）。Mulliken键布居分析表明，Al端界面的键合是共价键和离子键的混合，而C端界面不存在化学键。