Electrical field-assisted thermal decomposition of boron nitride nanotube: Experiments and first principle calculations

2009 ◽  
Vol 480 (1-3) ◽  
pp. 110-112 ◽  
Author(s):  
Zhi Xu ◽  
Dmitri Golberg ◽  
Yoshio Bando
Keyword(s):  
Thermal Decomposition ◽  
Boron Nitride ◽  
First Principle ◽  
Boron Nitride Nanotube ◽  
Electrical Field ◽  
First Principle Calculations

First principle electric field response of single-walled boron nitride nanotube: a case study of zigzag (4,0) model

2009 ◽  
Vol 20 (4) ◽  
pp. 709-717 ◽  
Author(s):  
Davood Farmanzadeh ◽  
Samereh Ghazanfary
Keyword(s):  
Boron Nitride ◽  
Electric Field ◽  
First Principle ◽  
Boron Nitride Nanotube ◽  
Field Response

Structural and Thermodynamic Properties of Wurtzitic Boron Nitride from First-Principle Calculations

2007 ◽  
Vol 48 (5) ◽  
pp. 925-929 ◽  
Author(s):  
Yu Bai-Ru ◽  
Zeng Zhao-Yi ◽  
Guo Hua-Zhong ◽  
Chen Xiang-Rong
Keyword(s):  
Boron Nitride ◽  
Thermodynamic Properties ◽  
First Principle ◽  
First Principle Calculations ◽  
Wurtzitic Boron Nitride

First Principle Calculations on Structures and Properties of Diamond-Like B2(CN)3 Compounds

2011 ◽  
Vol 487 ◽  
pp. 164-168
Author(s):  
Dong Xu Li ◽  
Dong Li Yu ◽  
Jing Lu
Keyword(s):  
Boron Nitride ◽  
Band Structure ◽  
Cubic Boron Nitride ◽  
Geometry Optimization ◽  
Hard Material ◽  
First Principle ◽  
Density Of State ◽  
First Principle Calculations ◽  
Structures And Properties ◽  
N Compounds

Diamond-like B-C-N compounds have the excellent potential properties like diamond or cubic boron nitride. In this paper, diamond-like B2(CN)3compound has been studied by first principle calculations. After geometry optimization, hexagonal and monoclinic B2(CN)3models were obtained. According to the band structure and density of state calculated, they are conducting. The relative stability was proved using elastic constants calculated by Born criterion. The monoclinic B2(CN)3is one of hard material with theoretical Vickers hardness 38 GPa.

scholarly journals A First-Principle Study of Monolayer Transition Metal Carbon Trichalcogenides

2021 ◽  
Author(s):  
Muhammad Yar Khan ◽  
Yan Liu ◽  
Tao Wang ◽  
Hu Long ◽  
Miaogen Chen ◽  
...  
Keyword(s):  
Phonon Dispersion ◽  
Magnetic Ordering ◽  
Dimensional Structure ◽  
First Principle ◽  
Two Dimensional ◽  
Biaxial Strain ◽  
Half Metallic ◽  
First Principle Calculations ◽  
Potential Applications ◽  
External Strain

AbstractMonolayer MnCX3 metal–carbon trichalcogenides have been investigated by using the first-principle calculations. The compounds show half-metallic ferromagnetic characters. Our results reveal that their electronic and magnetic properties can be altered by applying uniaxial or biaxial strain. By tuning the strength of the external strain, the electronic bandgap and magnetic ordering of the compounds change and result in a phase transition from the half-metallic to the semiconducting phase. Furthermore, the vibrational and thermodynamic stability of the two-dimensional structure has been verified by calculating the phonon dispersion and molecular dynamics. Our study paves guidance for the potential applications of these two mono-layers in the future for spintronics and straintronics devices.

scholarly journals Quantitative Evaluations of Hydrogen Diffusivity in V-X (X = Cr, Al, Pd) Alloy Membranes Based on Hydrogen Chemical Potential

Membranes ◽  
2021 ◽  
Vol 11 (1) ◽  
pp. 67
Author(s):  
Asuka Suzuki ◽  
Hiroshi Yukawa
Keyword(s):  
Nearest Neighbor ◽  
Chemical Potential ◽  
Hydrogen Permeability ◽  
First Principle ◽  
Hydrogen Diffusivity ◽  
Hydrogen Atoms ◽  
First Principle Calculations ◽  
Blocking Effects ◽  
Pd Alloy ◽  
Quantitative Evaluations

Vanadium (V) has higher hydrogen permeability than Pd-based alloy membranes but exhibits poor resistance to hydrogen-induced embrittlement. The alloy elements are added to reduce hydrogen solubility and prevent hydrogen-induced embrittlement. To enhance hydrogen permeability, the alloy elements which improve hydrogen diffusivity in V are more suitable. In the present study, hydrogen diffusivity in V-Cr, V-Al, and V-Pd alloy membranes was investigated in view of the hydrogen chemical potential and compared with the previously reported results of V-Fe alloy membranes. The additions of Cr and Fe to V improved the mobility of hydrogen atoms. In contrast, those of Al and Pd decreased hydrogen diffusivity. The first principle calculations revealed that the hydrogen atoms cannot occupy the first-nearest neighbor T sites (T1 sites) of Al and Pd in the V crystal lattice. These blocking effects will be a dominant contributor to decreasing hydrogen diffusivity by the additions of Al and Pd. For V-based alloy membranes, Fe and Cr are more suitable alloy elements compared with Al and Pd in view of hydrogen diffusivity.

scholarly journals Growth of sillenite Bi12FeO20 single crystals: structural, thermal, optical, photocatalytic features and first principle calculations

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Durga Sankar Vavilapalli ◽  
Ambrose A. Melvin ◽  
F. Bellarmine ◽  
Ramanjaneyulu Mannam ◽  
Srihari Velaga ◽  
...  
Keyword(s):  
Single Crystal ◽  
Single Crystals ◽  
Photoelectron Spectroscopy ◽  
Diffraction Method ◽  
Lattice Parameter ◽  
First Principle ◽  
X Ray Diffraction ◽  
X Ray ◽  
First Principle Calculations ◽  
Photodegradation Efficiency

AbstractIdeal sillenite type Bi12FeO20 (BFO) micron sized single crystals have been successfully grown via inexpensive hydrothermal method. The refined single crystal X-ray diffraction data reveals cubic Bi12FeO20 structure with single crystal parameters. Occurrence of rare Fe4+ state is identified via X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS). The lattice parameter (a) and corresponding molar volume (Vm) of Bi12FeO20 have been measured in the temperature range of 30–700 °C by the X-ray diffraction method. The thermal expansion coefficient (α) 3.93 × 10–5 K−1 was calculated from the measured values of the parameters. Electronic structure and density of states are investigated by first principle calculations. Photoelectrochemical measurements on single crystals with bandgap of 2 eV reveal significant photo response. The photoactivity of as grown crystals were further investigated by degrading organic effluents such as Methylene blue (MB) and Congo red (CR) under natural sunlight. BFO showed photodegradation efficiency about 74.23% and 32.10% for degrading MB and CR respectively. Interesting morphology and microstructure of pointed spearhead like BFO crystals provide a new insight in designing and synthesizing multifunctional single crystals.

Sign in / Sign up

Export Citation Format

Share Document