scholarly journals A combined machine learning and density functional theory study of binary Ti-Nb and Ti-Zr alloys: Stability and Young’s modulus

2020 ◽  
Vol 184 ◽  
pp. 109830
Author(s):  
Sangqi Xiong ◽  
Xin Li ◽  
Xiangwei Wu ◽  
Jin Yu ◽  
Oleg I. Gorbatov ◽  
...  
Keyword(s):  
Machine Learning ◽  
Density Functional Theory ◽  
Young’S Modulus ◽  
Density Functional ◽  
Young's Modulus ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Zr Alloys

The Effect of Nitrogen Doping on the Elastic Properties of Silicene

2015 ◽  
Vol 245 ◽  
pp. 14-18
Author(s):  
Mary A. Chibisova ◽  
Andrey N. Chibisov
Keyword(s):  
Density Functional Theory ◽  
Bulk Modulus ◽  
Young’S Modulus ◽  
Elastic Properties ◽  
Density Functional ◽  
Nitrogen Doping ◽  
Young's Modulus ◽  
Functional Theory ◽  
Nitrogen Doped

This paper deals with the elastic properties of pure and nitrogen-doped silicene using density functional theory. During the compression (tension) from –2 to 2 GPa of pure and nitrogen-doped silicene, the corresponding values for the bulk modulus are obtained. It is found that the doping of the silicene structure with nitrogen has practically no effect on the value of its bulk modulus. However, the Young's modulus is increased of about 1.25 times.

Theoretical study on mechanical properties of polyethylene–SWCNT complexes

2016 ◽  
Vol 30 (03) ◽  
pp. 1650012
Author(s):  
Igor K. Petrushenko
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Young’S Modulus ◽  
Density Functional ◽  
Theoretical Study ◽  
Young's Modulus ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Orbital Hybridization

This paper studies the mechanical properties of polyethylene (PE)–Single-walled carbon nanotube (SWCNT) complexes by using density functional theory (DFT). At the PBE/SVP level, the Young’s modulus of the complexes is obtained as a function of PE content. It is established that, with increasing number of PE chains attached to the SWCNTs, the Young’s modulus monotonically decreases. The density of states (DOS) results show that no orbital hybridization exists between the PE chains and nanotubes. The results of this work are of importance for the design of composite materials employing SWCNTs.

The effect of halogen atom adsorption on electrical and mechanical properties of β12 borophene sheet

2018 ◽  
Vol 32 (28) ◽  
pp. 1850347 ◽  
Author(s):  
Rana Alizadeh Vajary ◽  
Meysam Bagheri Tagani ◽  
Sahar Izadi Vishkayi
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Electrical Properties ◽  
Young’S Modulus ◽  
Density Functional ◽  
Halogen Atom ◽  
Young's Modulus ◽  
Functional Theory ◽  
Halogen Atoms ◽  
Mechanical Ability

Borophene as a monolayer of boron atoms has been recently synthesized. Experimental reports show that the borophene can have different stable phases. In this paper, we study the effect of halogen atom adsorption on electrical and mechanical properties of [Formula: see text] borophene sheet using density functional theory. Adsorption of F, Cl, Br and I is considered and it is found that electronegativity and mass of halogen atom significantly affect the mechanical ability of the sheet. Young’s modulus of the sheet is decreased in the presence of halogen atoms. In addition, halogen atoms control electrical properties of the borophene sheet.

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