Exploring PtSO4 and PdSO4 phases: an evolutionary algorithm based investigation

Hom Sharma; Vinit Sharma; Tran Doan Huan

doi:10.1039/c5cp02658j

Exploring PtSO4 and PdSO4 phases: an evolutionary algorithm based investigation

Physical Chemistry Chemical Physics ◽

10.1039/c5cp02658j ◽

2015 ◽

Vol 17 (27) ◽

pp. 18146-18151 ◽

Cited By ~ 12

Author(s):

Hom Sharma ◽

Vinit Sharma ◽

Tran Doan Huan

Keyword(s):

Ab Initio ◽

Evolutionary Algorithm ◽

Phase Diagrams ◽

Temperature Phase

New phases of PtSO4 and PdSO4 are identified and their pressure–temperature phase diagrams are constructed using ab initio calculations.

Download Full-text

Ab initio Computation of Low-Temperature Phase Diagrams Exhibiting Miscibility Gaps

ChemInform ◽

10.1002/chin.200629011 ◽

2006 ◽

Vol 37 (29) ◽

Author(s):

J. C. Schoen ◽

I. V. Pentin ◽

M. Jansen

Keyword(s):

Low Temperature ◽

Ab Initio ◽

Phase Diagrams ◽

Temperature Phase ◽

Ab Initio Computation ◽

Miscibility Gaps ◽

Low Temperature Phase

Download Full-text

Ab initio Computation of the Low-Temperature Phase Diagrams of the Alkali Metal Iodide—Bromides: MBrxI1-x (0 ≤ x ≤ 1), Where M: Li, Na, K, Rb, or Cs.

ChemInform ◽

10.1002/chin.200726014 ◽

2007 ◽

Vol 38 (26) ◽

Author(s):

J. C. Schoen ◽

I. V. Pentin ◽

M. Jansen

Keyword(s):

Low Temperature ◽

Alkali Metal ◽

Ab Initio ◽

Phase Diagrams ◽

Temperature Phase ◽

Ab Initio Computation ◽

Metal Iodide ◽

Low Temperature Phase

Download Full-text

Ab initio prediction of the low-temperature phase diagrams in the systems MBr–MCl (M=Li, Na, K)

Solid State Sciences ◽

10.1016/j.solidstatesciences.2007.12.020 ◽

2008 ◽

Vol 10 (4) ◽

pp. 455-460 ◽

Cited By ~ 11

Author(s):

J.C. Schön ◽

I.V. Pentin ◽

M. Jansen

Keyword(s):

Low Temperature ◽

Ab Initio ◽

Phase Diagrams ◽

Temperature Phase ◽

Ab Initio Prediction ◽

Low Temperature Phase

Download Full-text

ChemInform Abstract: Ab initio Prediction of the Low-Temperature Phase Diagrams in the Systems MBr-MCl (M: Li, Na, K).

ChemInform ◽

10.1002/chin.200837013 ◽

2008 ◽

Vol 39 (37) ◽

Author(s):

J. C. Schoen ◽

I. V. Pentin ◽

M. Jansen

Keyword(s):

Low Temperature ◽

Ab Initio ◽

Phase Diagrams ◽

Temperature Phase ◽

Ab Initio Prediction ◽

Low Temperature Phase

Download Full-text

Ab initio computation of low-temperature phase diagrams exhibiting miscibility gaps

Physical Chemistry Chemical Physics ◽

10.1039/b517447c ◽

2006 ◽

Vol 8 (15) ◽

pp. 1778-1784 ◽

Cited By ~ 33

Author(s):

J. C. Schön ◽

I. V. Pentin ◽

M. Jansen

Keyword(s):

Low Temperature ◽

Ab Initio ◽

Phase Diagrams ◽

Temperature Phase ◽

Ab Initio Computation ◽

Miscibility Gaps ◽

Low Temperature Phase

Download Full-text

Ab Initio Computation of the Low-Temperature Phase Diagrams of the Alkali Metal Iodide−Bromides: MBrxI1-x(0 ≤x≤ 1), Where M = Li, Na, K, Rb, or Cs

The Journal of Physical Chemistry B ◽

10.1021/jp066707a ◽

2007 ◽

Vol 111 (15) ◽

pp. 3943-3952 ◽

Cited By ~ 14

Author(s):

J. C. Schön ◽

I. V. Pentin ◽

M. Jansen

Keyword(s):

Low Temperature ◽

Alkali Metal ◽

Ab Initio ◽

Phase Diagrams ◽

Temperature Phase ◽

Ab Initio Computation ◽

Metal Iodide ◽

Low Temperature Phase

Download Full-text

Ab initio prediction of the low-temperature phase diagrams in the systems CsX–LiX (X=F, Cl, Br, I)

Solid State Sciences ◽

10.1016/j.solidstatesciences.2007.06.001 ◽

2008 ◽

Vol 10 (6) ◽

pp. 804-813 ◽

Cited By ~ 15

Author(s):

I.V. Pentin ◽

J.C. Schön ◽

M. Jansen

Keyword(s):

Low Temperature ◽

Ab Initio ◽

Phase Diagrams ◽

Temperature Phase ◽

Ab Initio Prediction ◽

Low Temperature Phase

Download Full-text

Ab initio prediction of low-temperature phase diagrams in the Al–Ga–In–As system, MAs–M′As (M, M′ = Al, Ga or In) and AlAs–GaAs–InAs, via the global study of energy landscapes

Physical Chemistry Chemical Physics ◽

10.1039/c004040c ◽

2010 ◽

Vol 12 (30) ◽

pp. 8491 ◽

Cited By ~ 14

Author(s):

Ilya V. Pentin ◽

J. Christian Schön ◽

Martin Jansen

Keyword(s):

Low Temperature ◽

Ab Initio ◽

Phase Diagrams ◽

Temperature Phase ◽

Energy Landscapes ◽

Ab Initio Prediction ◽

Global Study ◽

Low Temperature Phase

Download Full-text

Multicritical Points in the Applied Field vs Temperature Phase Diagrams of Antiferroelectric Transitions

Journal of the Physical Society of Japan ◽

10.1143/jpsj.52.2088 ◽

1983 ◽

Vol 52 (6) ◽

pp. 2088-2092 ◽

Cited By ~ 3

Author(s):

Ikuo Suzuki ◽

Yoshihiro Ishibashi

Keyword(s):

Phase Diagrams ◽

Applied Field ◽

Temperature Phase ◽

Multicritical Points

Download Full-text

The phase diagrams of KCaF3 and NaMgF3 by ab initio simulations

Physics and Chemistry of Minerals ◽

10.1007/s00269-017-0920-3 ◽

2017 ◽

Vol 45 (4) ◽

pp. 311-322 ◽

Cited By ~ 4

Author(s):

Clément Jakymiw ◽

Lidunka Vočadlo ◽

David P. Dobson ◽

Edward Bailey ◽

Andrew R. Thomson ◽

...

Keyword(s):

Ab Initio ◽

Phase Diagrams ◽

Ab Initio Simulations

Download Full-text