Graphene allotropes under extreme uniaxial strain: an ab initio theoretical study

2015 ◽  
Vol 17 (25) ◽  
pp. 16418-16427 ◽  
Author(s):  
Zacharias G. Fthenakis ◽  
Nektarios N. Lathiotakis
Keyword(s):  
Mechanical Properties ◽  
Ab Initio ◽  
Theoretical Study ◽  
Uniaxial Strain

We study ab intio the mechanical properties of selected planar allotropes of graphene, up to their fracture limit and examine strain as a possible factor for their synthesis.

Ab Initio Calculation of Mechanical Properties of Stacking Fault in 3C-SiC: Effect of Stress and Doping

2012 ◽  
Vol 717-720 ◽  
pp. 415-418
Author(s):  
Yoshitaka Umeno ◽  
Kuniaki Yagi ◽  
Hiroyuki Nagasawa
Keyword(s):  
Mechanical Properties ◽  
Ab Initio ◽  
Density Functional ◽  
Stacking Faults ◽  
Single Layer ◽  
Local Strain ◽  
Density Functional Theory Calculations ◽  
Stacking Fault ◽  
Functional Theory ◽  
N Doping

We carry out ab initio density functional theory calculations to investigate the fundamental mechanical properties of stacking faults in 3C-SiC, including the effect of stress and doping atoms (substitution of C by N or Si). Stress induced by stacking fault (SF) formation is quantitatively evaluated. Extrinsic SFs containing double and triple SiC layers are found to be slightly more stable than the single-layer extrinsic SF, supporting experimental observation. Effect of tensile or compressive stress on SF energies is found to be marginal. Neglecting the effect of local strain induced by doping, N doping around an SF obviously increase the SF formation energy, while SFs seem to be easily formed in Si-rich SiC.

An ab-initio study of structure and mechanical properties of rocksalt ZrN and its bilayers

2021 ◽  
Vol 328 ◽  
pp. 114218
Author(s):  
Fatemeh Shirvani ◽  
Aliasghar Shokri ◽  
Bahram Abedi Ravan
Keyword(s):  
Mechanical Properties ◽  
Ab Initio ◽  
Ab Initio Study

Development of Low Carbon High Strength H-Beam Steel

2010 ◽  
Vol 168-170 ◽  
pp. 969-972
Author(s):  
Jian Qing Qian ◽  
Ji Ping Chen ◽  
Bao Qiao Wu ◽  
Jie Ca Wu
Keyword(s):  
Mechanical Properties ◽  
Laboratory Experiments ◽  
Theoretical Study ◽  
High Strength ◽  
Rolling Process ◽  
Low Carbon ◽  
Study Product ◽  
H Beam ◽  
Nitrogen Alloy

The application of vanadium-nitrogen alloy to develop a certain low carbon high strength H-beam steel was determined through the combination of theoretical study, product requirements and existing practical conditions. The specific rolling process was further defined through laboratory experiments. The developed low carbon high strength H-beam steel was trial produced and its properties were also analyzed. The results showed that the newly developed low carbon high strength H-beam steel had excellent mechanical properties and good weldability.

DFT and ab initio theoretical study for the CF3S+CO reaction

2011 ◽  
Vol 132 (1) ◽  
pp. 15-18 ◽  
Author(s):  
Yaru Pan ◽  
Yizhen Tang ◽  
Rongshun Wang
Keyword(s):  
Ab Initio ◽  
Theoretical Study
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