Investigation of mechanical properties and thermal stability of the thinnest tungsten nanowire by density functional theory

RSC Advances ◽  
2016 ◽  
Vol 6 (2) ◽  
pp. 1158-1168 ◽  
Author(s):  
Hui-Lung Chen ◽  
Shin-Pon Ju ◽  
Ken-Huang Lin ◽  
Jia-Yun Li ◽  
Hsin-Tsung Chen
Keyword(s):  
Mechanical Properties ◽  
Thermal Stability ◽  
Density Functional Theory ◽  
Simulated Annealing ◽  
Density Functional ◽  
Tight Binding ◽  
Functional Theory ◽  
Basin Hopping ◽  
Penalty Algorithm ◽  
Thermal Stability Of

The most stable structure of the thinnest tungsten (W) nanowire with the radius of 1.9 Å was predicted by the simulated annealing basin-hopping method (SABH) with the tight-binding (TB) potential and the penalty algorithm.

Mechanical properties and thermal stability of ultrathin molybdenum nanowires

RSC Advances ◽  
2015 ◽  
Vol 5 (39) ◽  
pp. 31231-31237 ◽  
Author(s):  
Ken-Huang Lin ◽  
Bo-Yuan Liao ◽  
Shin-Pon Ju ◽  
Jenn-Sen Lin ◽  
Jin-Yuan Hsieh
Keyword(s):  
Mechanical Properties ◽  
Thermal Stability ◽  
Simulated Annealing ◽  
Basin Hopping ◽  
Penalty Algorithm ◽  
Thermal Stability Of ◽  
Stable Structures

The most stable structures of three ultrathin molybdenum (Mo) nanowires were predicted by the simulated annealing basin-hopping method (SABH) with the penalty algorithm.

scholarly journals Thermal Stability and Decomposition Kinetics of 1-Alkyl-2,3-Dimethylimidazolium Nitrate Ionic Liquids: TGA and DFT Study

Materials ◽  
2021 ◽  
Vol 14 (10) ◽  
pp. 2560
Author(s):  
Jianwen Meng ◽  
Yong Pan ◽  
Fan Yang ◽  
Yanjun Wang ◽  
Zhongyu Zheng ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Density Functional Theory ◽  
Ionic Liquids ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Nitrogen Atmosphere ◽  
Decomposition Kinetics ◽  
Heating Rates ◽  
Functional Theory ◽  
Kinetics Of

The thermal stability and decomposition kinetics analysis of 1-alkyl-2,3-dimethylimidazole nitrate ionic liquids with different alkyl chains (ethyl, butyl, hexyl, octyl and decyl) were investigated by using isothermal and nonisothermal thermogravimetric analysis combined with thermoanalytical kinetics calculations (Kissinger, Friedman and Flynn-Wall-Ozawa) and density functional theory (DFT) calculations. Isothermal experiments were performed in a nitrogen atmosphere at 240, 250, 260 and 270 °C. In addition, the nonisothermal experiments were carried out in nitrogen and air atmospheres from 30 to 600 °C with heating rates of 5, 10, 15, 20 and 25 °C/min. The results of two heating modes, three activation energy calculations and density functional theory calculations consistently showed that the thermal stability of 1-alkyl-2,3-dimethylimidazolium nitrate ionic liquids decreases with the increasing length of the alkyl chain of the substituent on the cation, and then the thermal hazard increases. This study could provide some guidance for the safety design and use of imidazolium nitrate ionic liquids for engineering.

Diamond {111} Surface: Graphitization or Reconstruction?

1995 ◽  
Vol 383 ◽  
Author(s):  
G. Jungnickel ◽  
D. Porezag ◽  
Th. Frauenheim ◽  
W. R. L. Lambrecht ◽  
B. Segall ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Tight Binding ◽  
Diamond Growth ◽  
Functional Theory ◽  
Surface Phases ◽  
Surface Graphitization

ABSTRACTThe reconstruction of the diamond {1111} surface is re-examined by means of density functional theory based tight-binding molecular dynamics. Evidence is found for competition between a graphitizing tendency leading to an unreconstructed but relaxed 1 × 1 surface and a π-bonded chain-like 2 × 1 reconstruction. The implications of the possible co-existence of these two distinct surface phases for diamond growth are discussed.

DFT study on thermo-elastic properties of Ru2FeZ (Z = Si, Ge, Sn) Heusler alloys

2018 ◽  
Vol 32 (05) ◽  
pp. 1850045 ◽  
Author(s):  
Aneeza Iftikhar ◽  
Afaq Ahmad ◽  
Iftikhar Ahmad ◽  
Muhammad Rizwan
Keyword(s):  
Thermal Stability ◽  
Elastic Properties ◽  
Density Functional ◽  
Heusler Alloys ◽  
Longitudinal Mode ◽  
Transverse Mode ◽  
Functional Theory ◽  
Formation Energies ◽  
Thermal Stability Of ◽  
Temperature Melting

We studied the thermo-elastic properties of Ru2FeZ (Z[Formula: see text]=[Formula: see text]Si, Ge, Sn) Heusler alloys within the framework of density functional theory. Thermo-elastic properties corresponding to elastic modulus, anisotropy, phase stability, elastic wave velocities, thermal stability, Debye temperature, melting temperature, thermal conductivity and formation energy are calculated. The elastic constants C[Formula: see text] predict the structural and dynamical stabilities while the formation energies show thermal stability of the alloys at 0 K. Pugh’s and Poisson’s ratios display the ductile nature of alloys. All alloys are anisotropic and we also observed that Ru2FeSn is the hardest material than Ru2FeSi and Ru2FeGe. Moreover, longitudinal mode of vibrations are also observed and are maximum along [100], [110] and [111] directions than the transverse mode of vibrations.

scholarly journals Controlling Thermal Stability and Volatility of Organogold(I) Compounds for Vapor Deposition with Complementary Ligand Design

2019 ◽  
Author(s):  
Matthew Griffiths ◽  
Zachary Dubrawski ◽  
Goran Bačić ◽  
Jason Masuda ◽  
Achini Japahuge ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Vapor Deposition ◽  
Figure Of Merit ◽  
Density Functional ◽  
Computational Techniques ◽  
Functional Theory ◽  
Design Studies ◽  
X Ray Crystallography ◽  
Compare And Contrast ◽  
Thermal Stability Of

We compare and contrast the volatility and thermal stability of a family of twelve organometallic gold(I) compounds using a combination of X-ray crystallography, thermogravimetric analysis (TGA), and density functional theory (DFT) techniques. Pentafluorophenyl is used as a new ligand for vapor deposition which produces rather low volatility, but very thermally stable compounds when combined with PMe<sub>3</sub> and <i>N</i>,<i>N</i>'-di-<i>tert</i>-butylimidazolidin-2-ylidene. We introduce a precursor figure of merit that can be used to rank precursor usefulness. Using DFT, we find a linear correlation between Au-L bond strength and thermal stability, which demonstrates the power of computational techniques to predict successful synthetic targets for future precursor design studies.

scholarly journals Controlling Thermal Stability and Volatility of Organogold(I) Compounds for Vapor Deposition with Complementary Ligand Design

2019 ◽  
Author(s):  
Matthew Griffiths ◽  
Zachary Dubrawski ◽  
Goran Bačić ◽  
Jason Masuda ◽  
Achini Japahuge ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Vapor Deposition ◽  
Figure Of Merit ◽  
Density Functional ◽  
Computational Techniques ◽  
Functional Theory ◽  
Design Studies ◽  
X Ray Crystallography ◽  
Compare And Contrast ◽  
Thermal Stability Of

We compare and contrast the volatility and thermal stability of a family of twelve organometallic gold(I) compounds using a combination of X-ray crystallography, thermogravimetric analysis (TGA), and density functional theory (DFT) techniques. Pentafluorophenyl is used as a new ligand for vapor deposition which produces rather low volatility, but very thermally stable compounds when combined with PMe<sub>3</sub> and <i>N</i>,<i>N</i>'-di-<i>tert</i>-butylimidazolidin-2-ylidene. We introduce a precursor figure of merit that can be used to rank precursor usefulness. Using DFT, we find a linear correlation between Au-L bond strength and thermal stability, which demonstrates the power of computational techniques to predict successful synthetic targets for future precursor design studies.

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