Bond order potential for gold

被引:13
作者
Backman, M. [1 ,2 ]
Juslin, N. [3 ]
Nordlund, K. [1 ]
机构
[1] Univ Helsinki, Dept Phys, Helsinki 00014, Finland
[2] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA
[3] Univ Tennessee, Dept Nucl Engn, Knoxville, TN 37996 USA
关键词
EMBEDDED-ATOM-METHOD; MOLECULAR-DYNAMICS; PLASMON-RESONANCE; FCC METALS; ENERGY; AU; SIMULATION; FORCE;
D O I
10.1140/epjb/e2012-30429-y
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
We develop an analytic bond order potential for modelling of gold. The bond order formalism includes bond angularity and offers an alternative approach to the embedded atom type potentials frequently used to describe metallic bonding. The advantage of the developed potential is that it can be extended to describe interactions with covalent materials. Experimental and ab initio data of gold properties is used to fit the potential and a good description of bulk and defect properties is achieved. We use the potential to simulate melting of nanoclusters and find that the experimentally observed size dependent melting behaviour is reproduced qualitatively.
引用
收藏
页码:1 / 5
页数:5
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