Investigation of structural, electronic, anisotropic elastic, and lattice dynamical properties of MAX phases borides: An Ab-initio study on hypothetical MAB (M = Ti, Zr, Hf; A = Al, Ga, In) compounds

2018 ◽  
Vol 203 ◽  
pp. 106-117 ◽  
Author(s):  
Gokhan Surucu
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Max Phases ◽  
Dynamical Properties ◽  
Anisotropic Elastic

scholarly journals Ab-initio study of dynamical properties of two dimensional MoS2 under strain

AIP Advances ◽  
2015 ◽  
Vol 5 (10) ◽  
pp. 107103 ◽  
Author(s):  
Himadri Soni ◽  
Prafulla K. Jha
Keyword(s):  
Ab Initio ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Dynamical Properties

scholarly journals Anisotropic Elastic and Lattice Dynamical Properties of Cr2AB MAX Phases Compounds

2019 ◽  
pp. 351-359
Author(s):  
Ayşenur Gencer ◽  
Inanc Yılmaz ◽  
Ulku Bayhan ◽  
Gokhan Surucu
Keyword(s):  
Max Phases ◽  
Dynamical Properties ◽  
Anisotropic Elastic

scholarly journals ab-Initio Study of Hydrogen Bond Networks in 1,2,3-Triazole Phases

Molecules ◽  
2020 ◽  
Vol 25 (23) ◽  
pp. 5722
Author(s):  
Christopher Peschel ◽  
Christian Dreßler ◽  
Daniel Sebastiani
Keyword(s):  
Ab Initio ◽  
Solid Phase ◽  
Temperature Limit ◽  
Proton Conduction ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Ab Initio Study ◽  
Hydrogen Bond Networks ◽  
Different Temperatures ◽  
Dynamical Properties

The research in storage and conversion of energy is an everlasting process. The use of fuel cells is very tempting but up to now there are still several conceptual challenges to overcome. Especially, the requirement of liquid water causes difficulties due to the temperature limit. Therefore, imidazoles and triazoles are increasingly investigated in a manifold of experimental and theoretical publications as they are both very promising in overcoming this problem. Recently, triazoles were found to be superior to imidazoles in proton conduction. An ab-initio molecular dynamics simulation of pure triazole phases for investigating the behavior of both tautomer species of the triazole molecule has never been done. In this work, we investigate the structural and dynamical properties of two different solid phases and the liquid phase at two different temperatures. We are able to show how the distinct tautomers contribute to the mechanism of proton conduction, to compute dynamical properties of the four systems and to suggest a mechanism of reorientation in solid phase.

scholarly journals Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO3 and NaOsO3

2020 ◽  
Vol 4 (4) ◽  
Author(s):  
Peitao Liu ◽  
Jiangang He ◽  
Bongjae Kim ◽  
Sergii Khmelevskyi ◽  
Alessandro Toschi ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Dynamical Properties

ChemInform Abstract: Ab initio Study of Structural, Dielectric, and Dynamical Properties of Zinc-Blende ZnX (X: O, S, Se, Te).

ChemInform ◽  
2009 ◽  
Vol 40 (21) ◽  
Author(s):  
You Yu ◽  
Jingjing Zhou ◽  
Huilei Han ◽  
Chuanyu Zhang ◽  
Tuo Cai ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Zinc Blende ◽  
Dynamical Properties

Ab initio study of Be surface dynamical properties

2000 ◽  
Vol 454-456 ◽  
pp. 442-446 ◽  
Author(s):  
Michele Lazzeri ◽  
Stefano de Gironcoli
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Dynamical Properties

MAX phases Nb2AC (A=S, Sn): An ab initio study

2012 ◽  
Vol 65 ◽  
pp. 365-371 ◽  
Author(s):  
M.T. Nasir ◽  
A.K.M.A. Islam
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Max Phases

Thermo-Elastic and Lattice Dynamical Properties of Pd3X (X = Ti, Zr, Hf) Alloys: An Ab Initio Study

2015 ◽  
Vol 45 (6) ◽  
pp. 604-614 ◽  
Author(s):  
G. Surucu ◽  
K. Colakoglu ◽  
Y. O. Ciftci ◽  
H. B. Ozisik ◽  
E. Deligoz
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Dynamical Properties
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