摘要
通过从头算分子动力学模拟计算,系统研究不同终止面Ti2AlN(0001)/Al固液界面在铝熔点附近的的界面结构、界面能以及电子结构。计算结果表明:Ti2AlN(0001)的4类终止界面均能诱导Al熔体按照FCC-Al{111}密排面“A-B-C”次序堆垛成准固相区,准固相区外延扩展能力由大到小依次为N终止界面、Al终止界面、Ti(N)终止界面、Ti(Al)终止界面;Ti2AlN(0001)的4类终止界面诱导Al熔体形核强弱的原因在于界面处Ti2AlN表层原子与第1层Al原子不同强度的结合引起后续Al原子层间结合强弱,这为Ti2AlN作为铝合金新型异质形核基底以及作为铝基复合材料增强相的界面结构设计提供了理论依据。
The interface structures,interfacial energies,and electronic structures of different Ti2AlN(0001)/Al solid-liquid interfaces near the aluminum melting point were systematically investigated by ab initio molecular dynamics simulations.The results show that all four types of termination interfaces of Ti2AlN(0001)can induce the stacking of FCC-Al{111}planes in the"A-B-C"sequence to form a quasi-solid phase region.The ability of quasi-solid phase region extension outside of the termination interface increases in the order of N-termination interface>Al-termination interface>Ti(N)-termination interface>Ti(Al)-termination interface.The reason for the difference in Al liquid nucleation induced by the four types of Ti2AlN(0001)termination interfaces is due to the different strengths of bonding between the surface atoms of Ti2AlN and the first layer of Al atoms at the interface,which affects the subsequent interlayer bonding of Al atoms.This conclusion provides a theoretical basis for designing the interface structure of Ti2AlN as a new type of heterogeneous nucleation substrate for aluminum alloys and as a reinforcing phase for aluminum-based composites.
作者
俞彪
韩延峰
李东
胡光敏
东青
张佼
孙宝德
YU Biao;HAN Yan-feng;LI Dong;HU Guang-min;DONG Qing;ZHANG Jiao;SUN Bao-de(School of Materials Science and Engineering,Shanghai Key Laboratory of Advanced High-Temperature Materials and Precision Forming,Shanghai Jiao Tong University,Shanghai 200240,China)
出处
《中国有色金属学报》
EI
CAS
CSCD
北大核心
2023年第11期3709-3721,共13页
The Chinese Journal of Nonferrous Metals
基金
国家重点研发计划资助项目(2020YFB0311201)
国家自然科学基金资助项目(52273230,51731007)。
关键词
Ti2AlN
固液界面
从头算分子动力学
界面能
电子结构
Ti2AlN
solid-liquid interface
ab initio molecular dynamics simulation
interface energy
electronic structures Corresponding author:HAN Yan-feng
Tel:+86-21-54742661
E-mail:yfhan@sjtu.edu.cn
