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1

Use of elastic constants based on ab initio computation in materials optimisation of austenitic stainless steels

Sandström, R., Korzhavyi, P.

Journal:

Canadian Metallurgical Quarterly

Year:

2014

Language:

english

File:

PDF, 294 KB

english, 2014

2

First-principles evaluation of the effect of alloying elements on the lattice parameter of a 23Cr25NiWCuCo austenitic stainless steel to model solid solution hardening contribution to the creep strength

Korzhavyi, P.A., Sandström, R.

Journal:

Materials Science and Engineering: A

Year:

2015

Language:

english

File:

PDF, 623 KB

english, 2015

3

Software Solutions for ICME

Schmitz, G. J., Engstrom, A., Bernhardt, R., Prahl, U., Adam, L., Seyfarth, J., Apel, M., de Saracibar, C. Agelet, Korzhavyi, P., Ågren, J., Patzak, B.

Journal:

JOM Journal of the Minerals, Metals and Materials Society

Year:

2016

Language:

english

File:

PDF, 361 KB

english, 2016

4

Atomic diffusion in liquid nickel: First-principles modeling

Walbrühl, Martin, Blomqvist, Andreas, Korzhavyi, Pavel A.

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 500 KB

english, 2018

5

Ab initio calculations of elastic properties of Pt–Sc alloys

V.I. Razumovskiy, E.I. Isaev, A.V. Ruban, P.A. Korzhavyi

Journal:

Year:

2008

Language:

english

File:

PDF, 276 KB

english, 2008

6

Stainless steel optimization from quantum mechanical calculations

Vitos, Levente, Korzhavyi, Pavel A., Johansson, Börje

Journal:

Nature Materials

Year:

2002

Language:

english

File:

PDF, 321 KB

english, 2002

7

Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi2

Ravindran, P., Fast, Lars, Korzhavyi, P. A., Johansson, B., Wills, J., Eriksson, O.

Journal:

Journal of Applied Physics

Year:

1998

Language:

english

File:

PDF, 542 KB

english, 1998

8

Vacancy–solute interactions in ferromagnetic and paramagnetic bcc iron: Ab initio calculations

O.I. Gorbatov, P.A. Korzhavyi, A.V. Ruban, B. Johansson, Yu.N. Gornostyrev

Journal:

Journal of Nuclear Materials

Year:

2011

Language:

english

File:

PDF, 670 KB

english, 2011

9

Self-diffusion of Ti interstitial based point defects and complexes in TiC

Sun, Weiwei, Ehteshami, Hossein, Kent, Paul R.C., Korzhavyi, Pavel A.

Journal:

Acta Materialia

Year:

2018

Language:

english

File:

PDF, 6.10 MB

english, 2018

10

Oxidation of plutonium dioxide

Korzhavyi, Pavel A., Vitos, Levente, Andersson, David A., Johansson, Börje

Journal:

Nature Materials

Year:

2004

Language:

english

File:

PDF, 120 KB

english, 2004

11

An improved magnetic model for thermodynamic modeling

Xiong, Wei, Chen, Qing, Korzhavyi, Pavel A., Selleby, Malin

Journal:

Year:

2012

Language:

english

File:

PDF, 705 KB

english, 2012

12

Theoretical investigation of sulfur solubility in pure copper and dilute copper-based alloys

P.A. Korzhavyi, I.A. Abrikosov, B. Johansson

Journal:

Acta Materialia

Year:

1999

Language:

english

File:

PDF, 184 KB

english, 1999

13

Structure dependent effect of silicon on the oxidation of Al(111) and Al(100)

Yazdi, Milad G., Lousada, Cláudio M., Evertsson, Jonas, Rullik, Lisa, Soldemo, Markus, Bertram, Florian, Korzhavyi, Pavel A., Weissenrieder, Jonas, Lundgren, Edvin, Göthelid, Mats

Journal:

Surface Science

Year:

2019

Language:

english

File:

PDF, 5.17 MB

english, 2019

14

Interactions of point defects with stacking faults in oxygen-free phosphorus-containing copper

Li, Yunguo, Korzhavyi, Pavel A.

Journal:

Journal of Nuclear Materials

Year:

2015

Language:

english

File:

PDF, 898 KB

english, 2015

15

NiAl

Korzhavyi, P. A., Ruban, A. V., Lozovoi, A. Y., Vekilov, Yu. Kh., Abrikosov, I. A., Johansson, B.

Journal:

Physical Review B

Year:

2000

Language:

english

File:

PDF, 220 KB

english, 2000

16

Electronic structure, thermal, and elastic properties of Al-Li random alloys

Korzhavyi, P. A., Ruban, A. V., Simak, S. I., Vekilov, Yu. Kh.

Journal:

Physical Review B

Year:

1994

Language:

english

File:

PDF, 497 KB

english, 1994

17

Madelung energy for random metallic alloys in the coherent potential approximation

Korzhavyi, P. A., Ruban, A. V., Abrikosov, I. A., Skriver, H. L.

Journal:

Physical Review B

Year:

1995

Language:

english

File:

PDF, 352 KB

english, 1995

18

Phase stabilities and structural relaxations in substoichiometric

Hugosson, Håkan W., Korzhavyi, Pavel, Jansson, Ulf, Johansson, Börje, Eriksson, Olle

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 244 KB

english, 2001

19

Origin of the asymmetric spinodal decomposition in the Al-Zn system

Smirnova, E. A., Korzhavyi, P. A., Vekilov, Yu. Kh., Johansson, B., Abrikosov, I. A.

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 104 KB

english, 2001

20

Decomposition kinetics in Fe–Cu dilute alloys. Monte Carlo simulation using concentration-dependent interactions

Shmakov, I. G., Razumov, I. K., Gorbatov, O. I., Gornostyrev, Yu. N., Korzhavyi, P. A.

Journal:

Year:

2016

Language:

english

File:

PDF, 481 KB

english, 2016

21

A new 2D monolayer BiXene, M2C (M=Mo, Tc, Os)

Sun, Weiwei, Li, Yunguo, Wang, Baotian, Jiang, Xue, Katsnelson, Mikhail, Korzhavyi, Pavel A., Eriksson, Olle, Di Marco, Igor Di

Journal:

Year:

2016

Language:

english

File:

PDF, 8.03 MB

english, 2016

22

Magnetic Models for Computational Thermodynamics

Korzhavyi, P. A.

Journal:

EPJ Web of Conferences

Year:

2011

Language:

english

File:

PDF, 23.66 MB

english, 2011

23

Structure dependent effect of silicon on the oxidation of Al(111) and Al(100)

Yazdi, Milad G., Lousada, Cláudio M., Evertsson, Jonas, Rullik, Lisa, Soldemo, Markus, Bertram, Florian, Korzhavyi, Pavel A., Weissenrieder, Jonas, Lundgren, Edvin, Göthelid, Mats

Journal:

Surface Science

Year:

2019

File:

PDF, 5.17 MB

2019

24

Point defect interactions with Guinier-Preston zones in Al-Cu based alloys: Vacancy mediated GPZ to θ′-phase transformation

Petrik, M.V., Gornostyrev, Y.N., Korzhavyi, P.A.

Journal:

Scripta Materialia

Year:

2019

Language:

english

File:

PDF, 1.37 MB

english, 2019

25

Static and dynamic approach to estimation of spring water mineralization stability as a factor of groundwater ecological safety

Vasyukov, A E, Korzhavyi, A P, Nikulina, S N

Journal:

Journal of Physics Conference Series

Year:

2019

File:

PDF, 902 KB

2019

26

Austenitic Stainless Steels from Quantum Mechanical Calculations

L. Vitos, P.A. Korzhavyi, B. Johansson

Journal:

Advanced Engineering Materials

Year:

2004

Language:

english

File:

PDF, 379 KB

english, 2004

27

Electronic topological transitions and phase stability in the fcc Al-Zn alloys

E.A. Smirnova, P.A. Korzhavyi, Yu. Kh. Vekilov, B. Johansson, I.A. Abrikosov

Journal:

The European Physical Journal B / Condensed Matter and Complex Systems

Year:

2002

Language:

english

File:

PDF, 696 KB

english, 2002

28

Thermodynamic Properties of Pu-O-H Compounds and Alloys from Density Functional Theory

Korzhavyi, P. A., Vitos, L., Johansson, B.

Journal:

MRS Proceedings

Year:

2003

Language:

english

File:

PDF, 76 KB

english, 2003

29

Ab initio calculations of the electronic topological transition in LiMg alloys

I.A. Abrikosov, Yu.H. Vekilov, P.A. Korzhavyi, A.V. Ruban, L.E. Shilkrot

Journal:

Solid State Communications

Year:

1992

Language:

english

File:

PDF, 276 KB

english, 1992

30

Comment on Hultquist et al. “Water Corrodes Copper” [Catal. Lett. 132 (2009) 311]

Lars O. Werme, Pavel A. Korzhavyi

Journal:

Catalysis Letters

Year:

2010

Language:

english

File:

PDF, 105 KB

english, 2010

31

Ab initiostudies of the energy characteristics and magnetic properties of point defects in GaAs

V. I. Baikov, E. I. Isaev, P. A. Korzhavyi, Yu. Kh. Vekilov, I. A. Abrikosov

Journal:

Physics of the Solid State

Year:

2005

Language:

english

File:

PDF, 72 KB

english, 2005

32

Interface between quantum-mechanical-based approaches, experiments, and CALPHAD methodology

Patrice E.A. Turchi, Igor A. Abrikosov, Benjamin Burton, Suzana G. Fries, Göran Grimvall, Larry Kaufman, Pavel Korzhavyi, V. Rao Manga, Munekazu Ohno, Alexander Pisch, Andrew Scott, Wenqing Zhang

Journal:

Year:

2007

Language:

english

File:

PDF, 1.61 MB

english, 2007

33

First-principles theory of magnetically driven anomalous ordering in bcc Fe-Cr alloys

Ruban, A. V., Korzhavyi, P. A., Johansson, B.

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 328 KB

english, 2008

34

Cuprous hydroxide in a solid form: does it exist?

Soroka, Inna L., Shchukarev, Andrey, Jonsson, Mats, Tarakina, Nadezda V., Korzhavyi, Pavel A.

Journal:

Dalton Transactions

Year:

2013

Language:

english

File:

PDF, 2.60 MB

english, 2013

35

Vacancy-cluster mechanism of metal-atom diffusion in substoichiometric carbides

Razumovskiy, Vsevolod I., Ruban, Andrei V., Odqvist, Joakim, Korzhavyi, Pavel A.

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 1.81 MB

english, 2013

36

[World Scientific Publishing Company Proceedings of the First Regional Conference - Tehran, Iran (27 – 30 September 1999)] Magnetic and Superconducting Materials - 7−X

KOUBA, R., AMBROSCH-DRAXL, C., KORZHAVYI, P. A., JOHANSSON, B.

Year:

2000

Language:

english

File:

PDF, 384 KB

english, 2000

37

Dislocation dynamics modeling of plastic deformation in single-crystal copper at high strain rates

Delandar, Arash Hosseinzadeh, Haghighat, Seyed Masood Hafez, Korzhavyi, Pavel, Sandström, Rolf

Journal:

International Journal of Materials Research (formerly Zeitschrift fuer Metallkunde)

Year:

2016

Language:

english

File:

PDF, 617 KB

english, 2016

38

Bond Network Topology and Antiferroelectric Order in Cuprice CuOH

Li, Yunguo, Lousada, Cláudio M., Soroka, Inna L., Korzhavyi, Pavel A.

Journal:

Inorganic Chemistry

Year:

2015

Language:

english

File:

PDF, 3.38 MB

english, 2015

39

Influence of surface oxidation on the structure and properties of cold metal cathodes

G. G. Bondarenko, A. P. Korzhavyi

Journal:

Russian Physics Journal

Year:

2007

Language:

english

File:

PDF, 548 KB

english, 2007

40

First-principles study of interactions between substitutional solutes in bcc iron

Gorbatov, O.I., Delandar, A. Hosseinzadeh, Gornostyrev, Yu N., Ruban, A.V., Korzhavyi, P.A.

Journal:

Journal of Nuclear Materials

Year:

2016

Language:

english

File:

PDF, 3.21 MB

english, 2016

41

Ab initio modeling of decomposition in iron based alloys

Gorbatov, O. I., Gornostyrev, Yu. N., Korzhavyi, P. A., Ruban, A. V.

Journal:

The Physics of Metals and Metallography

Year:

2016

Language:

english

File:

PDF, 1.67 MB

english, 2016

42

Diffusion of Interstitial Mn in the Dilute Magnetic Semiconductor (Ga,Mn)As: The Effect of a Charge State

Baykov, V. I., Korzhavyi, P. A., Johansson, B.

Journal:

Physical Review Letters

Year:

2008

Language:

english

File:

PDF, 231 KB

english, 2008

43

Screened Coulomb interactions in metallic alloys. II. Screening beyond the single-site and atomic-sphere approximations

Ruban, A. V., Simak, S. I., Korzhavyi, P. A., Skriver, H. L.

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 206 KB

english, 2002

44

Electronic structure and effective chemical and magnetic exchange interactions in bcc Fe-Cr alloys

Korzhavyi, P. A., Ruban, A. V., Odqvist, J., Nilsson, J.-O., Johansson, B.

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 1.13 MB

english, 2009

45

Thermodynamics of Stable and Metastable Cu-O-H Compounds

Korzhavyi, Pavel A., Soroka, Inna, Boman, Mats, Johansson, Börje

Journal:

Solid State Phenomena

Year:

2011

Language:

english

File:

PDF, 752 KB

english, 2011

46

Many-body mechanism of Guinier-Preston zones stabilization in Al–Cu alloys

Gorbatov, O.I., Gornostyrev, Yu.N., Korzhavyi, P.A.

Journal:

Scripta Materialia

Year:

2017

Language:

english

File:

PDF, 735 KB

english, 2017

47

Adsorption of Hydrogen Sulfide, Hydrosulfide and Sulfide at Cu(110) - Polarizability and Cooperativity Effects. First Stages of Formation of a Sulfide Layer.

Lousada, Cláudio M., Johansson, Adam Johannes, Korzhavyi, Pavel A.

Journal:

Year:

2018

File:

PDF, 1.00 MB

2018

48

Thermodynamic re-assessment of the Co–Cr system supported by first-principles calculations

Li, Zhou, Mao, Huahai, Korzhavyi, Pavel A., Selleby, Malin

Journal:

Year:

2016

Language:

english

File:

PDF, 1.60 MB

english, 2016

49

The role of group III, IV elements in Nb4AC3 MAX phases (A=Al, Si, Ga, Ge) and the unusual anisotropic behavior of electronic and optical properties

Fu, Yu-dong, Wang, Baochang, Teng, Yue, Zhu, Xiao-shuo, Feng, Xiao-xue, Yan, Mufu, Korzhavyi, Pavel A., Sun, Weiwei

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.17 MB

english, 2017

50

Thermophysical properties of paramagnetic Fe from first principles

Ehteshami, Hossein, Korzhavyi, Pavel A.

Journal:

Physical Review B

Year:

2017

Language:

english

File:

PDF, 338 KB

english, 2017

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