scholarly journals Molecular Dynamics Study on the Interface Properties of the Ternary Boride Cladding Materials with Atomic Vacancy Defects

2017 ◽  
Author(s):  
Junru Yang ◽  
Minglan Wang ◽  
Haitao Feng
Keyword(s):  
Molecular Dynamics ◽  
Interface Properties ◽  
Vacancy Defects ◽  
Ternary Boride ◽  
Atomic Vacancy

Thermal conductivity of two-dimensional BC3: a comparative study with two-dimensional C3N

2019 ◽  
Vol 21 (24) ◽  
pp. 12977-12985 ◽  
Author(s):  
Jieren Song ◽  
Zhonghai Xu ◽  
Xiaodong He ◽  
Yujiao Bai ◽  
Linlin Miao ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Comparative Study ◽  
Molecular Dynamics Simulations ◽  
Environmental Temperature ◽  
Single Layer ◽  
Two Dimensional ◽  
Vacancy Defects ◽  
Dynamics Simulations ◽  
External Strain

The thermal conductivities of single-layer BC3 (SLBC) sheets and their responses to environmental temperature, vacancy defects and external strain have been studied and compared with those of single-layer C3N (SLCN) sheets by molecular dynamics simulations.

scholarly journals Molecular Dynamics Study of the Bulk and Interface Properties of Frother and Oil with Saltwater and Air

2017 ◽  
Vol 121 (13) ◽  
pp. 2788-2796 ◽  
Author(s):  
Leebyn Chong ◽  
Yungchieh Lai ◽  
McMahan Gray ◽  
Yee Soong ◽  
Fan Shi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Interface Properties

Schottky barrier tuning of the single-layer MoS2 on magnetic metal substrates through vacancy defects and hydrogenation

2016 ◽  
Vol 18 (45) ◽  
pp. 31027-31032 ◽  
Author(s):  
Won Seok Yun ◽  
J. D. Lee
Keyword(s):  
Schottky Barrier ◽  
Single Layer ◽  
Metal Substrates ◽  
Vacancy Defects ◽  
Magnetic Metal ◽  
Atomic Vacancy

The Schottky barrier and magnetism of the single-layer MoS2 on magnetic metal substrates can be tuned by atomic vacancy defects and hydrogenation.

Molecular Dynamics Study on Formation of Carbon Nanotube X-Shaped Junction by Heat Welding

2012 ◽  
Vol 538-541 ◽  
pp. 1460-1463
Author(s):  
Xue Ming Yang ◽  
Dong Ci Chen
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Welding Process ◽  
Single Walled Carbon Nanotubes ◽  
Structural Defects ◽  
Single Vacancy ◽  
Vacancy Defects ◽  
Junction Formation ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes

Molecular dynamics simulations are used to investigate the junction formation of two crossed single-walled carbon nanotubes (SWCNTs) with or without preexisting structural defects by heat welding. The junction formation of the chiral SWCNTs by heat welding is discussed. Furthermore, both the single vacancy defects and double vacancy defects are introduced in SWCNTs to explore the effect on junction formation by heat welding. We found the single vacancy defects and double vacancy defects pairs distributed on both crossed SWCNTs will accelerate the heat welding process and make the junction easier, and the required temperature for junction formation will be significantly reduced.

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