Molecular Dynamics Study of Cubic Boron Nitride Nanoparticles: Decomposition with Phase Segregation during Melting

被引:16
作者
Lee, Hsiao-Fang [1 ]
Esfarjani, Keivan [1 ]
Dong, Zhizhong [1 ]
Xiong, Gang [1 ]
Pelegri, Assimina A. [1 ]
Tse, Stephen D. [1 ]
机构
[1] Rutgers State Univ, Dept Mech & Aerosp Engn, Piscataway, NJ 08854 USA
关键词
cubic boron nitride; nanoclusters; melting phase segregation; faceting surface reconstruction; geometric stability; size effect; INDUCED BREAKDOWN SPECTROSCOPY; STRUCTURAL-PROPERTIES; SELF-CONSISTENT; FLAME SYNTHESIS; HIGH-PRESSURE; SIZE; FILM; NANOCLUSTERS; TEMPERATURE; SIMULATION;
D O I
10.1021/acsnano.6b06583
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The relative stability and melting of cubic boron nitride (c-BN) nanoparticles of varying shapes and sizes are studied using classical molecular dynamics (MD) simulation. Focusing on the melting of octahedral c-BN nanoparticles, which consist solely of the most stable {111} facets, decomposition is observed to occur during melting, along with the formation of phase segregated boron clusters inside the c-BN nanoparticles, concurrent with vaporization of surface nitrogen atoms. To assess this MD prediction, a laser-heating experiment of c-BN powders is conducted, manifesting boron clusters for the post-treated powders. A general analysis of the geometrical and surface dependence of the nanoparticle ground-state energy using a Stillinger-Weber potential determines the relative stability of cube-shaped, octahedral, cuboctahedral, and truncated-octahedral c-BN nanoparticles. This stability is further examined using transient MD simulations of the melting behavior of the differently shaped nanoparticles, providing insights and revealing the key roles played by corner and edge initiated disorder as well as surface reconstruction from {100} to the more stable {111} facets in the melting process. Finally, the size dependence of the melting point of octahedral c-BN nanoparticles is investigated, showing the well-known qualitative trend-of depression of melting temperature with decreasing size, albeit with different quantitative behavior from that predicted by existing analytical models.
引用
收藏
页码:10563 / 10572
页数:10
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