Sp2 Hybridization Effects on Friction of Diamond-Like Carbon Film (110) Surfaces Studied by First Principles Molecular Dynamics

The influence of sp2hybridization on friction and structure of diamond-like carbon (DLC) films was studied by first-principles molecular dynamics. First-principles calculations have been performed using the pseudo-potential plane wave method. Our results show that: 1) The buffer role of sp2-hybridized state carbon between grain boundaries greatly affected the residual stress of DLC film, and hence the friction decreased steadily with the increased in sp2hybridization content. 2) For thinner films, there was very greatly differences in stress between diamond-like carbon film (110) surfaces in <001> and<1-10> directions. The difference in friction force between soft and hard directions was nonexistent, when the sp2-hybridized state carbon atoms increased to 80%, perhaps because the originally hard C-C and C-H bonds changed, and steadily reject interaction was drive break.

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Tailoring the mechanical properties of diamond-like carbon film by doping of trace nonmetal elements: A first-principles study

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2021.159151 ◽

2021 ◽

Vol 868 ◽

pp. 159151

Author(s):

Lixiang Rao ◽

Huan Liu ◽

Wei Shao ◽

Hailiang Liu ◽

Xiaolei Xing ◽

...

Keyword(s):

Mechanical Properties ◽

First Principles ◽

Carbon Film ◽

Diamond Like Carbon ◽

First Principles Study ◽

Diamond Like Carbon Film ◽

Nonmetal Elements

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New insights into Li diffusion in Li–Si alloys for Si anode materials: role of Si microstructures

Nanoscale ◽

10.1039/c9nr03986d ◽

2019 ◽

Vol 11 (29) ◽

pp. 14042-14049 ◽

Cited By ~ 4

Author(s):

Guoqing Wang ◽

Bo Xu ◽

Jing Shi ◽

Musheng Wu ◽

Haibin Su ◽

...

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Diffusion Coefficients ◽

Anode Materials ◽

Molecular Dynamics Calculations ◽

Si Anode ◽

The Relationship ◽

First Principles Molecular Dynamics

The effect of Si microstructures on Li diffusion in Li–Si alloys was studied by using first-principles molecular dynamics calculations. The relationship between aggregation degree of Si and Li diffusion coefficients is established.

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First-Principles Molecular Dynamics and Tight-Binding Quantum Chemical Molecular Dynamics Simulations on TribochemicalReaction Dynamics and Low-Friction Mechanismof Diamond-Like Carbon

Journal of Computer Chemistry Japan ◽

10.2477/jccj.2012-0022 ◽

2013 ◽

Vol 12 (1) ◽

pp. A3-A13 ◽

Cited By ~ 3

Author(s):

Momoji KUBO

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Quantum Chemical ◽

Tight Binding ◽

Diamond Like Carbon ◽

Low Friction ◽

Dynamics Simulations ◽

Quantum Chemical Molecular Dynamics ◽

First Principles Molecular Dynamics

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Catalytic Role of Metal Ion in the Selection of Competing Reaction Paths: A First Principles Molecular Dynamics Study of the Enzymatic Reaction in Ribozyme

Journal of the American Chemical Society ◽

10.1021/ja017843q ◽

2002 ◽

Vol 124 (30) ◽

pp. 8949-8957 ◽

Cited By ~ 31

Author(s):

Mauro Boero ◽

Kiyoyuki Terakura ◽

Masaru Tateno

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Metal Ion ◽

Enzymatic Reaction ◽

Reaction Paths ◽

Catalytic Role ◽

Selection Of ◽

First Principles Molecular Dynamics

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The role of 2D/3D spin-polarization interactions in hybrid copper hydroxide acetate: new insights from first-principles molecular dynamics

Beilstein Journal of Nanotechnology ◽

10.3762/bjnano.8.86 ◽

2017 ◽

Vol 8 ◽

pp. 857-860 ◽

Cited By ~ 3

Author(s):

Ziyad Chaker ◽

Guido Ori ◽

Mauro Boero ◽

Carlo Massobrio

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Spin Polarization ◽

First Principles ◽

Applied Pressure ◽

Ferromagnetic State ◽

Copper Hydroxide ◽

Inorganic Layers ◽

First Principles Molecular Dynamics

The magnetic properties response of the layered hybrid material copper hydroxide acetate Cu2(OH)3CH3COO·H2O is studied as a function of the applied pressure within first-principles molecular dynamics. We are able to elucidate the interplay between the structural properties of this material and its magnetic character, both at the local (atomic) level and at the bulk level. We performed a detailed analysis of the intralayer spin configurations occurring for each value of the imposed projection along the z-axis for the total spin and of the applied pressure. The transition from an antiferromagnetic to a ferromagnetic state at high pressure (above 3 GPa) goes along with a vanishing difference between the spin polarizations pertaining to each layer. Therefore, at high pressure, copper hydroxide acetate is a ferromagnet with no changes of spin polarization in the direction perpendicular to the inorganic layers.

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