scholarly journals First-principles study of van der Waals interactions and lattice mismatch atMoS2/metalinterfaces

2016 ◽  
Vol 93 (8) ◽  
Author(s):  
Mojtaba Farmanbar ◽  
Geert Brocks
RSC Advances ◽  
2020 ◽  
Vol 10 (62) ◽  
pp. 37800-37805
Author(s):  
Irina Yu. Grubova ◽  
Maria A. Surmeneva ◽  
Roman A. Surmenev ◽  
Erik C. Neyts

Dispersion interactions play a significant role in altering the bonding strength of the hydroxyapatite coating to the substrate, and such interactions is critical in molecular simulations.


Metals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 941
Author(s):  
Zhanyong Zhao ◽  
Shijie Chang ◽  
Jie Wang ◽  
Peikang Bai ◽  
Wenbo Du ◽  
...  

The bonding strength of a Gr/Mg2Si interface was calculated by first principles. Graphene can form a stable, completely coherent interface with Mg2Si. When the (0001) Gr/(001) Mg2Si crystal plane is combined, the mismatch degree is 5.394%, which conforms to the two-dimensional lattice mismatch theory. At the interface between Gr/Mg2Si, chemical bonds were not formed, there was only a strong van der Waals force; the interfaces composed of three low index surfaces (001), (011) and (111) of Mg2Si and Gr (0001) have smaller interfacial adhesion work and larger interfacial energy, the interfacial energy of Gr/Mg2Si is much larger than that of α-Al/Al melt and Gr/Al interfacial (0.15 J/m2, 0.16 J/m2), and the interface distance of a stable interface is larger than the bond length of a chemical bond. The interface charge density difference diagram and density of states curve show that there is only strong van der Waals force in a Gr/Mg2Si interface. Therefore, when the Gr/AlSi10Mg composite is stressed and deformed, the Gr/Mg2Si interface in the composite is easy to separate and become the crack propagation source. The Gr/Mg2Si interface should be avoided in the preparation of Gr/AlSi10Mg composite.


2021 ◽  
Vol 129 (3) ◽  
pp. 035302
Author(s):  
Mengli Yao ◽  
Xiaojiao Zhang ◽  
Tian Wu ◽  
Biao Liu ◽  
Mingjun Li ◽  
...  

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