Insight into the Melting Behavior of Au-Pt Core-Shell Nanoparticles from Atomistic Simulations

CORC > 厦门大学 > 物理技术－已发表论文

	Insight into the Melting Behavior of Au-Pt Core-Shell Nanoparticles from Atomistic Simulations
	Huang, Rao ; Wen, Yu-Hua ; Shao, Gui-Fang ; Sun, Shi-Gang ; Wen YH(文玉华) ; Shao GF(邵桂芳) ; Sun SG(孙世刚)
刊名	http://dx.doi.org/10.1021/jp312048k
	2013
关键词	MOLECULAR-DYNAMICS NANOCRYSTALLINE METALS PHASE-STABILITY CLUSTERS NANOCLUSTERS BULK SEGREGATION PARTICLES MECHANISM EVOLUTION
英文摘要	National Natural Science Foundation of China [21021002, 51271156, 11204252]; Fundamental Research Funds for the Central Universities of China [2012121010]; Comprehensive understanding of thermodynamic properties of metallic nanoparticles is of significance for their utility in catalysis. In this article, we have employed molecular dynamics simulations with quantum Sutton-Chen many-body potentials to examine the thermal stability of Au-Pt core shell nanoparticles with different sizes during continuous heating. Our study shows that, for fixed particle size, the melting temperature is independent of core size for a small core while it is linearly decreased with a rising core radius for a large core. Diverse melting mechanisms have been discovered for different-core-sized nanoparticles. For a small core, the melting is progressively developed from the surface into the core, similar to that of monometallic nanopartrcles. For a moderate or large core, an inhomogeneous melting has been found in these nanopartides. The nucleation and activity of Shockley partial dislocations have initialized the local structural instability of the core shell interface, leading to the inhomogeneous premelting of the Au core and the Pt shell for the moderate core. Nevertheless, when the core is large enough (resulting superthin shell), the diffusion of Au atoms from the core into the shell plays a dominant role in the destruction of the core-shell interface. This study provides a fundamental perspective on the melting behaviors of bimetallic (even multimetallic) nanoparticles at the atomistic level.
语种	英语
出版者	AMER CHEMICAL SOC
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/91752]
专题	物理技术－已发表论文
推荐引用方式 GB/T 7714	Huang, Rao,Wen, Yu-Hua,Shao, Gui-Fang,et al. Insight into the Melting Behavior of Au-Pt Core-Shell Nanoparticles from Atomistic Simulations[J]. http://dx.doi.org/10.1021/jp312048k,2013.
APA	Huang, Rao.,Wen, Yu-Hua.,Shao, Gui-Fang.,Sun, Shi-Gang.,文玉华.,...&孙世刚.(2013).Insight into the Melting Behavior of Au-Pt Core-Shell Nanoparticles from Atomistic Simulations.http://dx.doi.org/10.1021/jp312048k.
MLA	Huang, Rao,et al."Insight into the Melting Behavior of Au-Pt Core-Shell Nanoparticles from Atomistic Simulations".http://dx.doi.org/10.1021/jp312048k (2013).