Atomic cluster structures, phase stability and physicochemical properties of binary Mg-X (X= Ag, Al, Ba, Ca, Gd, Sn, Y and Zn) alloys from ab-initio calculations

2018 ◽  
Vol 95 ◽  
pp. 119-129 ◽  
Author(s):  
Jinglian Du ◽  
Ang Zhang ◽  
Zhipeng Guo ◽  
Manhong Yang ◽  
Mei Li ◽  
...  
Keyword(s):  
Physicochemical Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Phase Stability ◽  
Atomic Cluster ◽  
Zn Alloys

Phase stability of Li–Mn–O oxides as cathode materials for Li-ion batteries: insights from ab initio calculations

2014 ◽  
Vol 16 (23) ◽  
pp. 11233-11242 ◽  
Author(s):  
R. C. Longo ◽  
F. T. Kong ◽  
Santosh KC ◽  
M. S. Park ◽  
J. Yoon ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Phase Stability ◽  
Cathode Materials ◽  
Chemical Potential ◽  
Li Ion Batteries ◽  
Li Ion ◽  
O Phase

The Li–Mn–O phase diagram as a function of the chemical potential of Li and O and the pH.

NiTiSn a material of technological interest: Ab initio calculations of phase stability and defects

2014 ◽  
Vol 46 ◽  
pp. 103-110 ◽  
Author(s):  
Catherine Colinet ◽  
Philippe Jund ◽  
Jean-Claude Tédenac
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Phase Stability ◽  
Technological Interest

scholarly journals Theoretical studies on the intramolecular cyclization of 2,4,6-t-Bu3C6H2P=C: and effects of conjugation between the P=C and aromatic moieties

2014 ◽  
Vol 10 ◽  
pp. 1032-1036 ◽  
Author(s):  
Masaaki Yoshifuji ◽  
Shigekazu Ito
Keyword(s):  
Activation Energy ◽  
Dft Calculations ◽  
Physicochemical Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Intramolecular Cyclization ◽  
Theoretical Studies ◽  
Cyclization Product ◽  
No Activation

The intramolecular C–H insertion of the Mes*-substituted phosphanylidenecarbene [Mes*P=C:] (Mes* = 2,4,6-t-Bu3C6H2) and physicochemical properties of the cyclized product, 6,8-di-tert-butyl-3,4-dihydro-4,4-dimethyl-1-phosphanaphthalene were studied based on ab initio calculations. Whereas the alternative Fritsch–Buttenberg–Wiechell-type rearrangement requires almost no activation energy, the intramolecular cyclization needs an activation energy of 12.3 kcal/mol at the MP2(full)/6-31G(d) condition. DFT calculations supported that the optimized structure of the cyclization product of Mes*P=C: suggests remarkable conjugation effects between the nearly coplanar P=C skeleton and the aryl moiety.

AB INITIO CALCULATIONS AND MODELLING OF ATOMIC CLUSTER STRUCTURE

2004 ◽  
pp. 51-65
Author(s):  
Ilia A. Solov'yov ◽  
Andrey Lyalin ◽  
Andrey V. Solov'yov ◽  
Walter Greiner
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Cluster Structure ◽  
Atomic Cluster
Sign in / Sign up

Export Citation Format

Share Document