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Adhesion, bonding and mechanical properties of Mo doped diamond/Al (Cu) interfaces: A first principles study

Authors :
Naiqin Zhao
Tingbo Zhang
Yongtao Chen
Chunsheng Shi
Chunnian He
Haonan Xie
Enzuo Liu
Source :
Applied Surface Science. 527:146817
Publication Year :
2020
Publisher :
Elsevier BV, 2020.

Abstract

Diamond reinforced metal matrix composites are considered as a promising thermal management material. The interface between diamond and metal matrix determines the properties of the material to some extent. In this paper, the atomic structure, work of adhesion and binding characteristics of diamond (1 1 1)/Al (Cu) (1 1 1) clean interface are studied using first principles calculations. The influence of Mo doping on the interface interaction, tensile properties and thermal conductivity of diamond (1 1 1)/Al (Cu) (1 1 1) interface is discussed. It is revealed that the work of adhesion of diamond/Al interface is much higher than that of diamond/Cu interface and the magnetic moments also prove this point of view. Mo doping increases the binding of diamond/Al interface and diamond/Cu interface, with an increase rate of 7.2% and 28.4%, respectively. The tensile strength is decreased due to the Mo doping, but the breaking elongation of diamond/Al (Cu) composites is effectively improved, which is intimately related to the charge density distribution and the localization of density states at the Fermi level. Furthermore, Mo is a good additive element to improve the thermal conductivity of diamond/Cu interface, which gives an interpretation of the reported experimental results through the view of the atomic and electronic structures.

Details

ISSN :
01694332
Volume :
527
Database :
OpenAIRE
Journal :
Applied Surface Science
Accession number :
edsair.doi...........c80a353f22de45c10eda72367e95de5e