Molecular dynamics simulation of fabrication of Ni-graphene composite: temperature effect

Micro & nano letters

article

Liliya L. Safina¹  Julia A. Baimova¹ 

[1] Bashkir State University;Institute for Metals Superplasticity Problems of RAS

关键词: molecular dynamics method;    bonds (chemical);    nickel;    annealing;    graphene;    metal clusters;    nanocomposites;    nanofabrication;    high-temperature effects;    molecular dynamics simulation;    Ni-graphene composite;    temperature effect;    hydrostatic pressure;    finite temperatures;    subsequent annealing;    van-der-Waals bonds;    Ni nanoclusters;    hydrostatic compression;    room temperature;    composite structure formation;    compressed crumpled graphene;    separated graphene flakes;    compressed structure;    neighbouring flakes;    mixing;    temperature effect;    temperature 293.0 K to 298.0 K;    Ni-C;   

DOI  :  10.1049/mnl.2019.0414

学科分类：计算机科学（综合）

来源: Wiley

【 摘 要 】

Fabrication of Ni-graphene composite by hydrostatic pressure at finite temperatures or by the subsequent annealing is studied by molecular dynamics simulation. Crumpled graphene – the network of folded and crumpled graphene flakes connected by van-der-Waals bonds – is chosen as the matrix for Ni nanoclusters. It is found that hydrostatic compression at zero or room temperature cannot lead to the formation of the composite structure. Even strongly compressed crumpled graphene after unloading returned to the initial state of separated graphene flakes. However, annealing of the compressed structure at high temperature leads to the appearance of the valent bonds between neighbouring flakes. Simultaneously, hydrostatic compression at high temperature between 1000 and 2000 K leads to the better mixing of Ni atoms inside the structure and to the formation of strong covalent bonds between neighbouring flakes.

【 授权许可】

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