Phase stability of ternary antifluorite type compounds in the quasi-binary systems Mg2X–Mg2Y (X, Y = Si, Ge, Sn) via ab-initio calculations

2012 ◽  
Vol 31 ◽  
pp. 145-151 ◽  
Author(s):  
Romain Viennois ◽  
Catherine Colinet ◽  
Philippe Jund ◽  
Jean-Claude Tédenac
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Phase Stability ◽  
Binary Systems

Assessing Nickel Titanium Binary Systems Using Structural Search Methods and Ab Initio Calculations

2021 ◽  
Vol 125 (2) ◽  
pp. 1578-1591
Author(s):  
Logan Lang ◽  
Adam Payne ◽  
Irais Valencia-Jaime ◽  
Matthieu J. Verstraete ◽  
Alejandro Bautista-Hernández ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Binary Systems ◽  
Nickel Titanium ◽  
Search Methods ◽  
Structural Search

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

The mutual influence of Y···N and H···H interactions in XHY···NCH···HM complexes (X = F, Cl, Br; Y = S, Se; M = Li, Na, BeH, MgH): tuning of the chalcogen bond by dihydrogen bond interaction

2016 ◽  
Vol 94 (6) ◽  
pp. 567-573
Author(s):  
Mehdi D. Esrafili ◽  
Soheila Asadollahi ◽  
Yousef Dadban Shahamat
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Binary Systems ◽  
Mutual Influence ◽  
Ternary Complexes ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Cooperative Effects ◽  
Bonding Properties ◽  
Spin Spin Coupling

The equilibrium structures, interaction energies, and bonding properties of ternary XHY···NCH···HM complexes are studied by ab initio calculations, where X = F, Cl, Br, Y = S, Se, and M = Li, Na, BeH, MgH. The ab initio calculations are carried out at the MP2/aug-cc-pVTZ level. The results indicate that all optimized Y···N and H···H binding distances in the ternary complexes are smaller than the corresponding values in the binary systems. The calculated cooperative energies (Ecoop) are between −0.20 kcal/mol in BrHS···NCH···HBeH and −3.29 kcal/mol in FHSe···NCH···HNa. For a given Y and M, the estimated Ecoop values increase as X = F > Cl > Br. In addition, the selenium-bonded complexes exibit larger Ecoop values than those of the sulfur-bonded counterparts. The cooperativity between Y···N and H···H interactions is further analyzed by quantum theory of atoms in molecules and natural bond orbital methods. Cooperative effects make an increase in the J(Y–N) and J(H–H) spin–spin coupling constants of the ternary complexes with respect to the binary systems.

Phase stability of diamond nanocrystals upon pulsed-laser-induced liquid-solid interfacial reaction: Experiments and ab initio calculations

2004 ◽  
Vol 84 (9) ◽  
pp. 1471-1473 ◽  
Author(s):  
Cheng-Xin Wang ◽  
Yu-Hua Yang ◽  
Qiu-Xiang Liu ◽  
Guo-Wei Yang ◽  
Yu-Liang Mao ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Interfacial Reaction ◽  
Phase Stability ◽  
Pulsed Laser

Composition dependent phase stability of Ni–Mn–Ga alloys studied by ab initio calculations

2014 ◽  
Vol 614 ◽  
pp. 126-130 ◽  
Author(s):  
N. Xu ◽  
J.M. Raulot ◽  
Z.B. Li ◽  
Y.D. Zhang ◽  
J. Bai ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Phase Stability
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