Structural stability and mechanical property of Ni(111)-graphene-Ni(111) layered composite: A first-principles study

被引：7
|
作者：
Rong, Ximing [1 ]
Chen, Jun [2 ,3 ]
Li, Jing-Tian [2 ,3 ]
Zhuang, Jun [1 ]
Ning, Xi-Jing [2 ,3 ]
机构：
[1] Fudan Univ, Dept Opt Sci & Engn, Shanghai 200433, Peoples R China
[2] Fudan Univ, Inst Modern Phys, Shanghai 200433, Peoples R China
[3] Fudan Univ, Minist Educ, Key Lab, Appl Ion Beam Phys Lab, Shanghai 200433, Peoples R China
来源：
JAPANESE JOURNAL OF APPLIED PHYSICS | 2015年 / 54卷 / 12期
基金：
中国国家自然科学基金;
关键词：
SINGLE-CRYSTAL SUPERALLOY; MOLECULAR-DYNAMICS; NI/AL2O3; CATALYST; GRAPHENE; CARBON; STRENGTH; NI(111); MULTILAYERS; BEHAVIOR; METHANE;
D O I：
10.7567/JJAP.54.125503
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
A first-principles calculation of the structural stability and mechanical property of Ni(111)-graphene-Ni(111) layered composite was presented. Three different structural models were considered, and the most stable interfacial structure had been determined with top-fcc structure in both sides of graphene. Stretching calculations demonstrate that the tensile stress of the composite can reach twice of that of pure Ni in the ranges of 0-0.2 strain. The Young's modulus in triaxial directions are 384 (x), 362 (y), and 303 (z) GPa for the Ni(111)-graphene-Ni(111) structure, and 212 (x), 251 (y), and 273 (z) GPa for pure single-crystal Ni(111). (C) 2015 The Japan Society of Applied Physics
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页数：5
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