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1

Combined theoretical and experimental analysis of processes determining cathode performance in solid oxide fuel cells

Kuklja, M. M., Kotomin, E. A., Merkle, R., Mastrikov, Yu. A., Maier, J.

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 5.62 MB

english, 2013

2

Ab initio thermodynamic study of (Ba,Sr)(Co,Fe)O3 perovskite solid solutions for fuel cell applications

Fuks, David, Mastrikov, Yuri, Kotomin, Eugene, Maier, Joachim

Journal:

Journal of Materials Chemistry A

Year:

2013

Language:

english

File:

PDF, 684 KB

english, 2013

3

The Effect of Oxygen Vacancies on the Atomic and Electronic Structure of Cubic ABO 3 Perovskite Bulk and the (001) Surface: Ab initio Calculations

Zhukovskii, Y. F., Kotomin, E. A., Piskunov, S., Mastrikov, Y. A., Ellis, D. E.

Journal:

Year:

2009

Language:

english

File:

PDF, 415 KB

english, 2009

4

First-principles modelling of radiation defects in advanced nuclear fuels

E.A. Kotomin, D. Gryaznov, R.W. Grimes, D. Parfitt, Yu.F. Zhukovskii, Yu.A. Mastrikov, P. Van Uffelen, V.V. Rondinella, R.J.M. Konings

Journal:

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

Year:

2008

Language:

english

File:

PDF, 130 KB

english, 2008

5

First principles modelling of oxygen impurities in UN nuclear fuels

E.A. Kotomin, Yu.A. Mastrikov

Journal:

Journal of Nuclear Materials

Year:

2008

Language:

english

File:

PDF, 494 KB

english, 2008

6

Atomic, electronic and thermodynamic properties of cubic and orthorhombic LaMnO3 surfaces

Yu.A. Mastrikov, E. Heifets, E.A. Kotomin, J. Maier

Journal:

Surface Science

Year:

2009

Language:

english

File:

PDF, 926 KB

english, 2009

7

First-principles modelling of defects in advanced nuclear fuels

E. A. Kotomin, Yu. A. Mastrikov, Yu. F. Zhukovskii, P. Van Uffelen, V. V. Rondinella

Journal:

physica status solidi (c)

Year:

2007

Language:

english

File:

PDF, 1.09 MB

english, 2007

8

First-principles modelling of defects in advanced nuclear fuels

E. A. Kotomin, Yu. A. Mastrikov, Yu. F. Zhukovskii, P. Van Uffelen, V. V. Rondinella

Journal:

physica status solidi (c)

Year:

2007

File:

PDF, 436 KB

2007

9

Implementing first principles calculations of defect migration in a fuel performance code for UN simulations

E.A. Kotomin, Yu.A. Mastrikov, S.N. Rashkeev, P. Van Uffelen

Journal:

Journal of Nuclear Materials

Year:

2009

Language:

english

File:

PDF, 2.59 MB

english, 2009

10

First principles calculations of oxygen vacancy formation and migration in mixed conducting Ba0.5Sr0.5Co1−yFeyO3−δ perovskites

E.A. Kotomin, Yu. A. Mastrikov, M.M. Kuklja, R. Merkle, A. Roytburd, J. Maier

Journal:

Solid State Ionics

Year:

2011

Language:

english

File:

PDF, 1.10 MB

english, 2011

11

The Intrinsic Defects, Disordering, and Structural Stability of Ba x Sr 1– x Co y Fe 1– y O 3−δ Perovskite Solid Solutions

Kuklja, Maija M., Mastrikov, Yuri A., Jansang, Bavornpon, Kotomin, Eugene A.

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 1.68 MB

english, 2012

12

Atomic scale DFT simulations of point defects in uranium nitride

Kotomin, E A, Grimes, R W, Mastrikov, Y, Ashley, N J

Journal:

Journal of Physics Condensed Matter

Year:

2007

Language:

english

File:

PDF, 1.44 MB

english, 2007

13

Pathways for Oxygen Incorporation in Mixed Conducting Perovskites: A DFT-Based Mechanistic Analysis for (La, Sr)MnO3−δ

Mastrikov, Yuri A., Merkle, Rotraut, Heifets, Eugene, Kotomin, Eugene A., Maier, Joachim

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 463 KB

english, 2010

14

Ab initio simulations on AgCl(1 1 1) surface and AgCl(1 1 1)/α-Al2O3(0 0 0 1) interface

Yu.F. Zhukovskii, E.A. Kotomin, Yu. Mastrikov, J. Maier

Journal:

Computational Materials Science

Year:

2005

Language:

english

File:

PDF, 265 KB

english, 2005

15

[ECS 216th ECS Meeting - Vienna, Austria (October 4 - October 9, 2009)] ECS Transactions - Oxygen Incorporation Reaction into Mixed Conducting Perovskites: a Mechanistic Analysis for (La,Sr)MnO

Merkle, Rotraut, Mastrikov, Yuri A., Heifets, Eugene, Kotomin, Eugene A., Kukla, Maija, Maier, Joachim

Year:

2009

Language:

english

File:

PDF, 699 KB

english, 2009

16

centers in the bulk and on the (001) surface of

Carrasco, J., Illas, F., Lopez, N., Kotomin, E. A., Zhukovskii, Yu. F., Evarestov, R. A., Mastrikov, Yu. A., Piskunov, S., Maier, J.

Journal:

Physical Review B

Year:

2006

Language:

english

File:

PDF, 791 KB

english, 2006

17

First principles calculations of (Ba,Sr)(Co,Fe)O3−δ structural stability

Kuklja, M.M., Mastrikov, Yu.A., Jansang, B., Kotomin, E.A.

Journal:

Solid State Ionics

Year:

2013

Language:

english

File:

PDF, 690 KB

english, 2013

18

Adsorption of atomic and molecular oxygen on the LaMnO3(001) surface: ab initio supercell calculations and thermodynamics

Kotomin, Eugene A., Mastrikov, Yuri A., Heifets, Eugene, Maier, Joachim

Journal:

Physical Chemistry Chemical Physics

Year:

2008

Language:

english

File:

PDF, 807 KB

english, 2008

19

First-principles modelling of complex perovskite (Ba1-xSrx)(Co1-yFey)O3-δ for solid oxide fuel cell and gas separation membrane applications

Mastrikov, Yuri A., Kuklja, Maija M., Kotomin, Eugene A., Maier, Joachim

Journal:

Energy & Environmental Science

Year:

2010

Language:

english

File:

PDF, 266 KB

english, 2010

20

Radiation defects in complex perovskite solid solutions

Kuklja, M.M., Kotomin, E.A., Sharia, O., Mastrikov, Yu.A., Maier, J.

Journal:

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

Year:

2014

Language:

english

File:

PDF, 865 KB

english, 2014

21

First Principles Calculations of Oxygen Vacancy Formation and Migration in Ba1−xSrxCo1−yFeyO3−δ Perovskites

Merkle, Rotraut, Mastrikov, Yuri A., Kotomin, Eugene A., Kuklja, Maija M., Maier, Joachim

Journal:

Journal of The Electrochemical Society

Year:

2012

Language:

english

File:

PDF, 426 KB

english, 2012

22

DFT plane wave calculations of the atomic and electronic structure of LaMnO3(001) surface

Kotomin, E. A., Evarestov, R. A., Mastrikov, Yu. A., Maier, J.

Journal:

Physical Chemistry Chemical Physics

Year:

2005

Language:

english

File:

PDF, 664 KB

english, 2005

23

ECS Transactions [ECS 219th ECS Meeting - Montreal, QC, Canada (May 1 - May 6, 2011)] - First Principles Modeling of Oxygen Mobility in Perovskite SOFC Cathode and Oxygen Permeation Membrane Materials

Kotomin, Eugene, Merkle, Rotraut, Mastrikov, Yuri, Kuklja, Maija M., Maier, Joachim

Year:

2011

Language:

english

File:

PDF, 912 KB

english, 2011

24

surfaces

Evarestov, R. A., Kotomin, E. A., Mastrikov, Yu. A., Gryaznov, D., Heifets, E., Maier, J.

Journal:

Physical Review B

Year:

2005

Language:

english

File:

PDF, 839 KB

english, 2005

25

Oxygen exchange kinetics on solid oxide fuel cell cathode materials—general trends and their mechanistic interpretation

Wang, Lei, Merkle, Rotraut, Mastrikov, Yuri A., Kotomin, Eugene A., Maier, Joachim

Journal:

Journal of Materials Research

Year:

2012

Language:

english

File:

PDF, 539 KB

english, 2012

26

[ECS 213th ECS Meeting - Phoenix, AZ (May 18 - May 23, 2008)] ECS Transactions - First-Principles Modeling of LaMnO3 SOFC Cathode Material

Kotomin, Eugene A., Mastrikov, Yuri, Heifets, Eugene, Merkle, Rotraut, Fleig, Jurgen, Maier, Joachim, Gordon, Alexander, Felsteiner, Joshua

Year:

2008

Language:

english

File:

PDF, 3.75 MB

english, 2008

27

ECS Transactions [ECS 219th ECS Meeting - Montreal, QC, Canada (May 1 - May 6, 2011)] - The Structural Disorder and Lattice Stability of (Ba,Sr)(Co,Fe)O

Kuklja, Maija M., Mastrikov, Yuri, Rashkeev, Sergey, Kotomin, Eugene

Year:

2011

Language:

english

File:

PDF, 437 KB

english, 2011

28

Water interaction with perfect and fluorine-doped Co3O4 (100) surface

Kaptagay, G.A., Inerbaev, T.M., Mastrikov, Yu.A., Kotomin, E.A., Akilbekov, A.T.

Journal:

Solid State Ionics

Year:

2015

Language:

english

File:

PDF, 794 KB

english, 2015

29

First principles modeling of Ag adsorption on the LaMnO3 (001) surfaces

Abuova, A.U., Mastrikov, Yu.A., Kotomin, E.A., Kawazoe, Y., Inerbaev, T.M., Akilbekov, A.T.

Journal:

Solid State Ionics

Year:

2015

Language:

english

File:

PDF, 934 KB

english, 2015

30

SPIE Proceedings [SPIE International Symposium on Optical Science and Technology - San Diego, CA (Sunday 30 July 2000)] Hard X-Ray, Gamma-Ray, and Neutron Detector Physics II - X-ray measurements with compound semiconductor arrays

Owens, Alan, Andersson, Hans, Bavdaz, Marcos, Brammertz, G., Gagliardi, Thomas, Gostilo, Vladimir, Lisjutin, I., Loupilov, A., Major, I., Mastrikov, Y., Nenonen, Seppo A. A., Peacock, Anthony J., Poel

Year:

2000

Language:

english

File:

PDF, 1.05 MB

english, 2000

31

First Principles Modeling of Pd-doped (La,Sr)(Co,Fe)O 3 Complex Perovskites

Mastrikov, Yu. A., Guo, S., Puleo, F., Liotta, L. F., Kotomin, E. A.

Journal:

Year:

2016

Language:

english

File:

PDF, 696 KB

english, 2016

32

Elastic properties of the sigma W-Re phase: A first principles investigation

Bonny, G., Bakaev, A., Terentyev, D., Mastrikov, Yu.A.

Journal:

Scripta Materialia

Year:

2017

Language:

english

File:

PDF, 625 KB

english, 2017

33

Ab initio modelling of Y-O cluster formation in γ-Fe lattice

Gopejenko, Aleksejs, Zhukovskii, Yuri F., Kotomin, Eugene A., Mastrikov, Yuri A., Vladimirov, Pavel V., Borodin, Vladimir A., Möslang, Anton

Journal:

physica status solidi (b)

Year:

2016

Language:

english

File:

PDF, 1.46 MB

english, 2016

34

Interatomic potential to study plastic deformation in tungsten-rhenium alloys

Bonny, G., Bakaev, A., Terentyev, D., Mastrikov, Yu. A.

Journal:

Journal of Applied Physics

Year:

2017

Language:

english

File:

PDF, 1.92 MB

english, 2017

35

(Invited) The Effect of (La,Sr)MnO 3 Cathode Surface Termination on Its Electronic Structure

Kotomin, Eugene, Merkle, Rotraut, Mastrikov, Yuri, Kuklja, Maija, Maier, Joachim

Journal:

ECS Transactions

Year:

2017

Language:

english

File:

PDF, 347 KB

english, 2017

36

Ab initio modelling of the initial stages of the ODS particle formation process

Mastrikov, Yuri A., Sokolov, Maksim N., Koch, Sascha, Zhukovskii, Yuri F., Gopejenko, Aleksejs, Vladimirov, Pavel V., Borodin, Vladimir A., Kotomin, Eugene A., Möslang, Anton

Journal:

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

Year:

2018

Language:

english

File:

PDF, 243 KB

english, 2018

37

Surface termination effects on oxygen reduction reaction rate at fuel cell cathodes

Mastrikov, Yuri, Merkle, Rotraut, Kotomin, Eugene A, Kukla, Maija, Maier, Joachim

Journal:

Journal of Materials Chemistry A

Year:

2018

Language:

english

File:

PDF, 1.75 MB

english, 2018

38

Ab initio modelling of the Y, O, and Ti solute interaction in fcc-Fe matrix

Gopejenko, A., Mastrikov, Yu.A., Zhukovskii, Yu.F., Kotomin, E.A., Vladimirov, P.V., Möslang, A.

Journal:

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

Year:

2018

Language:

english

File:

PDF, 955 KB

english, 2018

39

Ab Initio Modeling of Y and O Solute Atom Interaction in Small Clusters within the bcc Iron Lattice

Mastrikov, Yuri A., Sokolov, Maksim N., Kotomin, Eugene A., Gopejenko, Aleksejs, Zhukovskii, Yuri F.

Journal:

physica status solidi (b)

Year:

2018

Language:

english

File:

PDF, 1.19 MB

english, 2018

40

Interaction of carbon with microstructural defects in a W-Re matrix: An ab initio assessment

Bakaev, A., Zinovev, A., Terentyev, D., Bonny, G., Yin, C., Castin, N., Mastrikov, Yu. A., Zhurkin, E. E.

Journal:

Journal of Applied Physics

Year:

2019

Language:

english

File:

PDF, 4.39 MB

english, 2019

41

First principles calculations of oxygen reduction reaction at fuel cell cathodes

Kotomin, Eugene A., Mastrikov, Yuri A., Merkle, Rotraut, Maier, Joachim

Journal:

Current Opinion in Electrochemistry

Year:

2019

File:

PDF, 7.73 MB

2019

42

First-Principles Modeling of Oxygen Adsorption on Ag-Doped LaMnO3 (001) Surface

Abuova, A. U., Mastrikov, Yu. A., Kotomin, E. A., Piskunov, S. N., Inerbaev, T. M., Akilbekov, A. T.

Journal:

Journal of Electronic Materials

Year:

2019

File:

PDF, 4.66 MB

2019