Molecular design and physical properties of highly functionalized configurationally locked polyenes – an experimental and theoretical study

2013 ◽  
Vol 1 (39) ◽  
pp. 6278-6298 ◽  
Author(s):  
Bojidarka Ivanova
Keyword(s):  
Physical Properties ◽  
Theoretical Study ◽  
Molecular Design

scholarly journals First-Principles Calculations of High-Pressure Physical Properties of Ti0.5Ta0.5 Alloy

Symmetry ◽  
2020 ◽  
Vol 12 (5) ◽  
pp. 796
Author(s):  
Fang Yu ◽  
Yu Liu
Keyword(s):  
High Pressure ◽  
Physical Properties ◽  
First Principles ◽  
Theoretical Study ◽  
Applied Pressure ◽  
Lattice Parameter ◽  
Physical Parameters ◽  
First Principles Calculations ◽  
Analysis Method ◽  
Metallic Bond

In this paper, an in-depth theoretical study on some physical properties of Ti0.5Ta0.5 alloy with systematic symmetry under high pressure is conducted via first-principles calculations, and relevant physical parameters are calculated. The results demonstrate that the calculated parameters, including lattice parameter, elastic constants, and elastic moduli, fit well with available theoretical and experimental data when the Ti0.5Ta0.5 alloy is under T = 0 and P = 0 , indicating that the theoretical analysis method can effectively predict the physical properties of the Ti0.5Ta0.5 alloy. The microstructure and macroscopic physical properties of the alloy cannot be destroyed as the applied pressure ranges from 0 to 50GPa, but the phase transition of crystal structure may occur in the Ti0.5Ta0.5 alloy if the applied pressure continues to increase according to the TDOS curves and charge density diagram. The value of Young’s and shear modulus is maximized at P = 25   GPa . The anisotropy factors A ( 100 ) [ 001 ] and A ( 110 ) [ 001 ] are equal to 1, suggesting the Ti0.5Ta0.5 alloy is an isotropic material at 28 GPa, and the metallic bond is strengthened under high pressure. The present results provide helpful insights into the physical properties of Ti0.5Ta0.5 alloy.

The structural properties of silicon-doped DBrTBT/ZnSe solar cell materials: a theoretical study

2020 ◽  
Vol 44 (35) ◽  
pp. 15289-15296
Author(s):  
Fulan Zhang ◽  
Binfang Yuan ◽  
Jianhua Xu ◽  
Huisheng Huang ◽  
Laicai Li
Keyword(s):  
Solar Cell ◽  
Structural Properties ◽  
Theoretical Study ◽  
Molecular Design ◽  
Silicon Doped

A new molecular design for solar cell materials is reported for the silicon-doped 4,7-di(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole adsorbed on ZnSe(100) and ZnSe(111) surfaces.

Synthesis, Physical Properties, and Theoretical Study of R16Mo21O56Compounds (R = La, Ce, Pr, and Nd) Containing Bioctahedral Mo10Clusters and Single Mo Atoms

1999 ◽  
Vol 38 (20) ◽  
pp. 4455-4461 ◽  
Author(s):  
Philippe Gall ◽  
Régis Gautier ◽  
Jean-François Halet ◽  
Patrick Gougeon
Keyword(s):  
Physical Properties ◽  
Theoretical Study

Control of Growth Dynamics by Molecular Design in the MOCVD of Electronic Ceramics

1997 ◽  
Vol 495 ◽  
Author(s):  
A. C. Jones ◽  
T. J. Leedham ◽  
P. J. Wright ◽  
M. J. Crosbie ◽  
D. J. Williams ◽  
...  
Keyword(s):  
Physical Properties ◽  
Process Parameters ◽  
Molecular Design ◽  
Growth Dynamics ◽  
Electronic Ceramics ◽  
Mocvd Technique

ABSTRACTThe MOCVD technique is being used increasingly for the deposition of electronic ceramics such as Pb(Zr,Ti)O3, Ta2O5 and TiO2. For the mil potential of MOCVD to be realised, it is sometimes necessary to modify existing precursors so that process parameters in the MOCVD process are optimised. In this paper we describe our approach to “molecular design” and discuss how the substitution of simple alkoxide groups by β-diketonates or donor-functionalised ligands can result in precursors with improved physical properties and optimum MOCVD characteristics.

Theoretical study of the physical properties ofBiS2superconductors

2015 ◽  
Vol 91 (2) ◽  
Author(s):  
Chang-Liang Dai ◽  
Yang Yang ◽  
Wan-Sheng Wang ◽  
Qiang-Hua Wang
Keyword(s):  
Physical Properties ◽  
Theoretical Study

Ion conduction and chemical and physical properties of sulfonated polyetherimide as membrane: Theoretical study

2016 ◽  
Vol 41 (48) ◽  
pp. 23345-23353
Author(s):  
E. López-Chávez ◽  
Y.A. Peña-Castañeda ◽  
Gerardo González-Garcia ◽  
Fray de Landa Castillo-Alvarado ◽  
José Antonio Irán Díaz-Góngora ◽  
...  
Keyword(s):  
Physical Properties ◽  
Theoretical Study ◽  
Ion Conduction
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