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Yuri
Mastrikov
yuri@umd.edu
Journal articles
2017
DOI
G Bonny
,
A Bakaev
,
D Terentyev
,
Yu A Mastrikov
(2017)
Elastic properties of the sigma W-Re phase : A first principles investigation
SCRIPTA MATERIALIA
128:
45-48
FEB.
DOI
G Bonny
,
A Bakaev
,
D Terentyev
,
Yu A Mastrikov
(2017)
Interatomic potential to study plastic deformation in tungsten-rhenium alloys
JOURNAL OF APPLIED PHYSICS
121:
16.
APR 28.
2016
DOI
Yu A Mastrikov
,
S Guo
,
F Puleo
,
L F Liotta
,
E A Kotomin
(2016)
First Principles Modeling of Pd-doped (La,Sr)(Co,Fe)O-3 Complex Perovskites
FUEL CELLS
16:
2.
267-271
APR.
DOI
Aleksejs Gopejenko
,
Yuri F Zhukovskii
,
Eugene A Kotomin
,
Yuri A Mastrikov
,
Pavel V Vladimirov
,
Vladimir A Borodin
,
Anton Moeslang
(2016)
Ab initio modelling of Y-O cluster formation in -Fe lattice
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
253:
11.
2136-2143
NOV.
2015
DOI
A U Abuova
,
Yu A Mastrikov
,
E A Kotomin
,
Y Kawazoe
,
T M Inerbaev
,
A T Akilbekov
(2015)
First principles modeling of Ag adsorption on the LaMnO3 (001) surfaces
SOLID STATE IONICS
273:
SI.
46-50
MAY.
DOI
G A Kaptagay
,
T M Inerbaev
,
Yu A Mastrikov
,
E A Kotomin
,
A T Akilbekov
(2015)
Water interaction with perfect and fluorine-doped Co3O4 (100) surface
SOLID STATE IONICS
277:
77-82
SEP.
2014
DOI
M M Kuklja
,
E A Kotomin
,
O Sharia
,
Yu A Mastrikov
,
J Maier
(2014)
Radiation defects in complex perovskite solid solutions
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS
326:
243-246
MAY 1.
2013
DOI
Yuri A Mastrikov
,
Rotraut Merkle
,
Eugene A Kotomin
,
Maija M Kuklja
,
Joachim Maier
(2013)
Formation and migration of oxygen vacancies in La1-xSrxCo1-yFeyO3-delta perovskites : insight from ab initio calculations and comparison with Ba1-xSrxCo1-yFeyO3-delta
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
15:
3.
911-918.
DOI
M M Kuklja
,
E A Kotomin
,
R Merkle
,
Yu A Mastrikov
,
J Maier
(2013)
Combined theoretical and experimental analysis of processes determining cathode performance in solid oxide fuel cells
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
15:
15.
5443-5471.
DOI
David Fuks
,
Yuri Mastrikov
,
Eugene Kotomin
,
Joachim Maier
(2013)
Ab initio thermodynamic study of (Ba,Sr)(Co,Fe)O-3 perovskite solid solutions for fuel cell applications
JOURNAL OF MATERIALS CHEMISTRY A
1:
45.
14320-14328.
DOI
M M Kuklja
,
Yu A Mastrikov
,
B Jansang
,
E A Kotomin
(2013)
First principles calculations of (Ba,Sr)(Co,Fe)O3-delta structural stability
SOLID STATE IONICS
230:
SI.
21-26
JAN 10.
Maija Kukla
,
Eugene A Kotomin
,
David Fuks
,
Yu A Mastrikov
,
Onise Sharia
,
Rotraut Merkle
,
Joachim Maier
(2013)
First principles modeling of complex perovskites for energy applications
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
246:
SEP 8.
DOI
PMID
Yuri A Mastrikov
,
Rotraut Merkle
,
Eugene A Kotomin
,
Maija M Kuklja
,
Joachim Maier
(2013)
Formation and migration of oxygen vacancies in La(1-x)Sr(x)Co(1-y)Fe(y)O(3-δ) perovskites: insight from ab initio calculations and comparison with Ba(1-x)Sr(x)Co(1-y)Fe(y)O(3-δ).
Physical chemistry chemical physics : PCCP
15:
3.
911-918
Jan.
DOI
PMID
M M Kuklja
,
E A Kotomin
,
R Merkle
,
Yu A Mastrikov
,
J Maier
(2013)
Combined theoretical and experimental analysis of processes determining cathode performance in solid oxide fuel cells.
Physical chemistry chemical physics : PCCP
15:
15.
5443-5471
Apr.
2012
DOI
Rotraut Merkle
,
Yuri A Mastrikov
,
Eugene A Kotomin
,
Maija M Kuklja
,
Joachim Maier
(2012)
First Principles Calculations of Oxygen Vacancy Formation and Migration in Ba1-xSrxCo1-yFeyO3-delta Perovskites
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
159:
2.
DOI
Lei Wang
,
Rotraut Merkle
,
Yuri A Mastrikov
,
Eugene A Kotomin
,
Joachim Maier
(2012)
Oxygen exchange kinetics on solid oxide fuel cell cathode materials-general trends and their mechanistic interpretation
JOURNAL OF MATERIALS RESEARCH
27:
15.
2000-2008
AUG.
DOI
Maija M Kuklja
,
Yuri A Mastrikov
,
Bavornpon Jansang
,
Eugene A Kotomin
(2012)
The Intrinsic Defects, Disordering, and Structural Stability of BaxSr1-xCoyFe1-yO3-delta Perovskite Solid Solutions
JOURNAL OF PHYSICAL CHEMISTRY C
116:
35.
18605-18611
SEP 6.
DOI
Maija M Kuklja
,
Yuri A Mastrikov
,
Bavornpon Jansang
,
Eugene A Kotomin
(2012)
The Intrinsic Defects, Disordering, and Structural Stability of BaxSr1–xCoyFe1–yO3−δ Perovskite Solid Solutions
The Journal of Physical Chemistry C
116:
35.
18605-18611
08.
M M Kuklja
,
Yu A Mastrikov
,
B Jansang
,
E A Kotomin
(2012)
First principles calculations of (Ba,Sr)(Co,Fe)O3-δ structural stability
Solid State Ionics
0.
R Merkle
,
Yu A Mastrikov
,
E A Kotomin
,
M M Kuklja
,
J Maier
(2012)
First Principles Calculations of Oxygen Vacancy Formation and Migration in Ba(1 - x)SrxCo(1 - y)Fe(y)O(3 - delta) Perovskites
Journal of The Electrochemical Society
159:
2.
B219-B226
02.
2011
DOI
E A Kotomin
,
Yu A Mastrikov
,
M M Kuklja
,
R Merkle
,
A Roytburd
,
J Maier
(2011)
First principles calculations of oxygen vacancy formation and migration in mixed conducting Ba0.5Sr0.5Co1-yFeyO3-delta perovskites
SOLID STATE IONICS
188:
1, SI.
1-5
APR 22.
E A Kotomin
,
Yu A Mastrikov
,
M M Kuklja
,
R Merkle
,
A Roytburd
,
J Maier
(2011)
First principles calculations of oxygen vacancy formation and migration in mixed conducting Ba0.5Sr0.5Co1−yFeyO3−δ perovskites
Solid State Ionics
188:
1.
1-5
04.
2010
DOI
Yuri A Mastrikov
,
Maija M Kuklja
,
Eugene A Kotomin
,
Joachim Maier
(2010)
First-principles modelling of complex perovskite (Ba1-xSrx)(Co1-yFey)O3-delta for solid oxide fuel cell and gas separation membrane applications
ENERGY & ENVIRONMENTAL SCIENCE
3:
10.
1544-1550.
DOI
Yuri A Mastrikov
,
Rotraut Merkle
,
Eugene Heifets
,
Eugene A Kotomin
,
Joachim Maier
(2010)
Pathways for Oxygen Incorporation in Mixed Conducting Perovskites : A DFT-Based Mechanistic Analysis for (La, Sr)MnO3-delta
JOURNAL OF PHYSICAL CHEMISTRY C
114:
7.
3017-3027
FEB 25.
Yu A Mastrikov
,
M M Kuklja
,
E A Kotomin
,
J Maier
(2010)
First-principles modelling of complex perovskite (Ba1-xSrx)(Co1-yFey)O3-delta for solid oxide fuel cell and gas separation membrane applications
Energy & Environmental Science
3:
10.
1544-1550.
DOI
Yuri A Mastrikov
,
Rotraut Merkle
,
Eugene Heifets
,
Eugene A Kotomin
,
Joachim Maier
(2010)
Pathways for Oxygen Incorporation in Mixed Conducting Perovskites : A DFT-Based Mechanistic Analysis for (La, Sr)MnO3−δ
The Journal of Physical Chemistry C
114:
7.
3017-3027
01.
2009
DOI
Y F Zhukovskii
,
E A Kotomin
,
S Piskunov
,
Y A Mastrikov
,
D E Ellis
(2009)
The Effect of Oxygen Vacancies on the Atomic and Electronic Structure of Cubic ABO(3) Perovskite Bulk and the (001) Surface : Ab initio Calculations
FERROELECTRICS
379:
415-422.
DOI
Yu A Mastrikov
,
E Heifets
,
E A Kotomin
,
J Maier
(2009)
Atomic, electronic and thermodynamic properties of cubic and orthorhombic LaMnO3 surfaces
SURFACE SCIENCE
603:
2.
326-335
JAN 15.
DOI
E A Kotomin
,
Yu A Mastrikov
,
S N Rashkeev
,
P Van Uffelen
(2009)
Implementing first principles calculations of defect migration in a fuel performance code for UN simulations
JOURNAL OF NUCLEAR MATERIALS
393:
2.
292-299
SEP 1.
R Merkle
,
Yu A Mastrikov
,
E Heifets
,
E A Kotomin
,
M M Kukla
,
J Maier
(2009)
Oxygen Incorporation Reaction into Mixed Conducting Perovskites : a Mechanistic Analysis for (La,Sr)MnO3 Based on DFT Calculations
ECS Transactions
2753-2760.
Yu A Mastrikov
,
E Heifets
,
E A Kotomin
,
J Maier
(2009)
Atomic, electronic and thermodynamic properties of cubic and orthorhombic LaMnO3 surfaces
Surface Science
603:
2.
326-335.
E A Kotomin
,
Yu A Mastrikov
,
S N Rashkeev
,
P Van Uffelen
(2009)
Implementing first principles calculations of defect migration in a fuel performance code for UN simulations
Journal of Nuclear Materials
393:
2.
292-299.
2008
DOI
Eugene A Kotomin
,
Yuri A Mastrikov
,
Eugene Heifetsa
,
Joachim Maier
(2008)
Adsorption of atomic and molecular oxygen on the LaMnO(3)(001) surface : ab initio supercell calculations and thermodynamics
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
10:
31.
4644-4649.
DOI
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
(2008)
First-principles modelling of radiation defects in advanced nuclear fuels
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS
266:
12-13.
2671-2675
JUN.
DOI
E A Kotomin
,
Yu A Mastrikov
(2008)
First principles modelling of oxygen impurities in UN nuclear fuels
JOURNAL OF NUCLEAR MATERIALS
377:
3.
492-495
JUL 15.
DOI
PMID
Eugene A Kotomin
,
Yuri A Mastrikov
,
Eugene Heifets
,
Joachim Maier
(2008)
Adsorption of atomic and molecular oxygen on the LaMnO3(001) surface: ab initio supercell calculations and thermodynamics.
Physical chemistry chemical physics : PCCP
10:
31.
4644-4649
Aug.
E A Kotomin
,
Yu A Mastrikov
,
E Heifets
,
R Merkle
,
J Fleig
,
J Maier
,
A Gordon
,
J Felsteiner
(2008)
First-Principles Modeling of LaMnO3 SOFC Cathode Material
ECS Transactions
301-306.
E A Kotomin
,
Yu A Mastrikov
(2008)
First principles modelling of oxygen impurities in UN nuclear fuels
Journal of Nuclear Materials
377:
3.
492-495.
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
(2008)
First-principles modelling of radiation defects in advanced nuclear fuels
Nuclear Inst. and Methods in Physics Research, B
266:
12.
2671-2675.
E A Kotomin
,
Yu A Mastrikov
,
E Heifets
,
J Maier
(2008)
Adsorption of atomic and molecular oxygen on the LaMnO3(001) surface : ab initio supercell calculations and thermodynamics.
Physical Chemistry Chemical Physics
10:
31.
4644-4649.
2007
DOI
E A Kotomin
,
R W Grimes
,
Y Mastrikov
,
N J Ashley
(2007)
Atomic scale DFT simulations of point defects in uranium nitride
JOURNAL OF PHYSICS-CONDENSED MATTER
19:
10.
MAR 14.
E A Kotomin
,
Yu A Mastrikov
,
Yu F Zhukovskii
,
P Van Uffelen
,
V V Rondinella
(2007)
First-principles modelling of defects in advanced nuclear fuels
Physica Status Solidi (c)
4:
3.
E A Kotomin
,
R W Grimes
,
Y Mastrikov
,
N J Ashley
(2007)
Atomic scale DFT simulations of point defects in uranium nitride
Journal of Physics : Condensed Matter
10.
2006
DOI
J Carrasco
,
F Illas
,
N Lopez
,
E A Kotomin
,
Y F Zhukovskii
,
R A Evarestov
,
Y A Mastrikov
,
S Piskunov
,
J Maier
(2006)
First-principles calculations of the atomic and electronic structure of F centers in the bulk and on the (001) surface of SrTiO3
PHYSICAL REVIEW B
73:
6.
FEB.
E A Kotomin
,
Yu F Zhukovskii
,
Yu A Mastrikov
,
J Maier
(2006)
First-Principles Modeling of Oxide Surfaces and Their Reactivity
Latvian Journal of Physics and Technical Sciences
2.
127-140.
J Carrasco
,
F Illas
,
N Lopez
,
E A Kotomin
,
Yu F Zhukovskii
,
R A Evarestov
,
Yu A Mastrikov
,
S Piskunov
,
J Maier
(2006)
First-principles calculations of the atomic and electronic structure of F centers in the bulk and on the (001) surface of SrTiO3
Physical Review B (Condensed Matter and Materials Physics)
73:
6.
2005
DOI
E A Kotomin
,
R A Evarestov
,
Y A Mastrikov
,
J Maier
(2005)
DFT plane wave calculations of the atomic and electronic structure of LaMnO3(001) surface
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
7:
11.
2346-2350.
DOI
Y F Zhukovskii
,
E A Kotomin
,
Y Mastrikov
,
J Maier
(2005)
Ab initio simulations on AgCl(111) surface and AgCl(111)/alpha-Al2O3(0001) interface
COMPUTATIONAL MATERIALS SCIENCE
33:
1-3.
276-281.
DOI
R A Evarestov
,
E A Kotomin
,
Y A Mastrikov
,
D Gryaznov
,
E Heifets
,
J Maier
(2005)
Comparative density-functional LCAO and plane-wave calculations of LaMnO3 surfaces
PHYSICAL REVIEW B
72:
21.
DEC.
PMID
E A Kotomin
,
R A Evarestov
,
Yu A Mastrikov
,
J Maier
(2005)
DFT plane wave calculations of the atomic and electronic structure of LaMnO3 (001) surface.
Physical chemistry chemical physics : PCCP
7:
11.
2346-2350
Jun.
Book chapters
2011
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All Tags:
[pacs] 61.66.Fn
,
[pacs] 61.72.Bb
,
[pacs] 61.72.Ji
,
[pacs] 61.80.Az
,
[pacs] 66.30.Lw
,
conduction bands
,
Defect migration
,
Defect model
,
Defects
,
density functional theory
,
Density functional theory
,
Density of states (DOS)
,
diffusion
,
Disorder
,
F-centres
,
First-principles calculations
,
Frenkel defects
,
Ionic conductivity
,
O impurity
,
Oxygen diffusion
,
Oxygen permeation
,
Oxygen permeation membranes
,
Phase decomposition
,
Solid oxide fuel cell SOFC
,
Solid oxide fuel cells
,
strontium compounds
,
surface states
,
Uranium mononitride (UN)
,
vacancies (crystal)
Authors
A Abuova
,
A Akilbekov
(2),
H Andersson
(2),
N Ashley
(2),
A Bakaev
(2),
M Bavdaz
(2),
G Bonny
(2),
V Borodin
,
G Brammertz
(2),
J Carrasco
(2),
D Ellis
,
R Evarestov
(7),
J Felsteiner
,
J Fleig
,
D Fuks
(2),
T Gagliardi
(2),
A Gopejenko
,
A Gordon
,
V Gostilo
(2),
R Grimes
(5),
D Gryaznov
(5),
S Guo
,
E Heifets
(12),
E Heifetsa
,
F Illas
(2),
T Inerbaev
(2),
B Jansang
(4),
G Kaptagay
,
Y Kawazoe
,
R Konings
(3),
E Kotomin
(61),
M Kukla
(3),
M Kuklja
(20),
L Liotta
,
I Lisjutin
(2),
N Lopez
(2),
A Loupilov
(2),
J Maier
(38),
I Major
(2),
Y Mastrikov
(65),
R Merkle
(18),
A Moeslang
,
S Nenonen
(2),
A Owens
(2),
D Parfitt
(3),
A Peacock
(2),
S Piskunov
(4),
A Poelaert
(2),
F Puleo
,
S Rashkeev
(4),
V Rondinella
(6),
A Roytburd
(2),
O Sharia
(2),
H Sipila
(2),
D Terentyev
(2),
L Troeger
,
L Troger
,
P Van Uffelen
(8),
P Vladimirov
,
L Wang
,
Y Zhukovskii
(13)
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