NAISE - Northwestern-Argonne Institute for Scientific and Engineering Excellence - Research Output

2019

Computer model calibration with confidence and consistency

Plumlee, M., Jul 2019, In: Journal of the Royal Statistical Society. Series B: Statistical Methodology. 81, 3, p. 519-545 27 p.

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

From 0D Cs ₃ Bi ₂ I ₉ to 2D Cs ₃ Bi ₂ I ₆ Cl ₃: Dimensional Expansion Induces a Direct Band Gap but Enhances Electron-Phonon Coupling

McCall, K. M., Stoumpos, C. C., Kontsevoi, O. Y., Alexander, G. C. B., Wessels, B. W. & Kanatzidis, M. G., Apr 9 2019, In: Chemistry of Materials. 31, 7, p. 2644-2650 7 p.

Research output: Contribution to journal › Article › peer-review

146 Scopus citations

Thermodynamic analysis of the Co–W system

Wang, P., Kontsevoi, O. Y. & Olson, G. B., Jul 30 2019, In: Journal of Materials Science. 54, 14, p. 10261-10269 9 p.

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

2018

An Effective Purification Process for the Nuclear Radiation Detector Tl₆SeI₄

Lin, W., Kontsevoi, O. Y., Liu, Z., Das, S., He, Y., Xu, Y., Stoumpos, C. C., McCall, K. M., Rettie, A. J. E., Chung, D. Y., Wessels, B. W. & Kanatzidis, M. G., Jun 6 2018, In: Crystal Growth and Design. 18, 6, p. 3484-3493 10 p.

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Cu₂I₂Se₆: A Metal-Inorganic Framework Wide-Bandgap Semiconductor for Photon Detection at Room Temperature

Lin, W., Stoumpos, C. C., Kontsevoi, O. Y., Liu, Z., He, Y., Das, S., Xu, Y., McCall, K. M., Wessels, B. W. & Kanatzidis, M. G., Feb 7 2018, In: Journal of the American Chemical Society. 140, 5, p. 1894-1899 6 p.

Research output: Contribution to journal › Article › peer-review

Open Access

20 Scopus citations

Unraveling the Chemical Nature of the 3D "hollow" Hybrid Halide Perovskites

Spanopoulos, I., Ke, W., Stoumpos, K., Schueller, E. C., Kontsevoi, O. Y., Seshadri, R. & Kanatzidis, M. G., May 2 2018, In: Journal of the American Chemical Society. 140, 17, p. 5728-5742 15 p.

Research output: Contribution to journal › Article › peer-review

Open Access

145 Scopus citations

2017

Defect Antiperovskite Compounds Hg₃Q₂I₂ (Q = S, Se, and Te) for Room-Temperature Hard Radiation Detection

He, Y., Kontsevoi, O. Y., Stoumpos, C. C., Trimarchi, G. G., Islam, S. M., Liu, Z., Kostina, S. S., Das, S., Kim, J. I., Lin, W., Wessels, B. W. & Kanatzidis, M. G., Jun 14 2017, In: Journal of the American Chemical Society. 139, 23, p. 7939-7951 13 p.

Research output: Contribution to journal › Article › peer-review

61 Scopus citations

Deformation behavior of Mo₅SiB₂

Medvedeva, N. I., Kontsevoi, O. Y., Freeman, A. J. & Perepezko, J. H., Nov 2017, In: Intermetallics. 90, p. 54-57 4 p.

Research output: Contribution to journal › Article › peer-review

Open Access

5 Scopus citations

Electronic defects in the halide antiperovskite semiconductor Hg3Se2 I2

Kim, J. I., Peters, J. A., He, Y., Liu, Z., Das, S., Kontsevoi, O. Y., Kanatzidis, M. G. & Wessels, B. W., Oct 5 2017, In: Physical Review B. 96, 16, 165201.

Research output: Contribution to journal › Article › peer-review

Open Access

4 Scopus citations

Enhanced photovoltaic performance and stability with a new type of hollow 3D perovskite {en}FASnI₃

Ke, W., Stoumpos, C. C., Zhu, M., Mao, L., Spanopoulos, I., Liu, J., Kontsevoi, O. Y., Chen, M., Sarma, D., Zhang, Y., Wasielewski, M. R. & Kanatzidis, M. G., Aug 2017, In: Science Advances. 3, 8, e1701293.

Research output: Contribution to journal › Article › peer-review

Open Access

357 Scopus citations

Improved Crystal Growth of Tl₆SeI₄ for γ-Ray Detection Material by Oxide Impurity Removal

Lin, W., Kontsevoi, O. Y., Liu, Z., Das, S., He, Y., Stoumpos, C. C., McCall, K. M., Malliakas, C. D., Wessels, B. W. & Kanatzidis, M. G., Nov 1 2017, In: Crystal Growth and Design. 17, 11, p. 6096-6104 9 p.

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Simulation-aided constitutive law development – Assessment of low triaxiality void nucleation models via extended finite element method

Zhao, J., Kontsevoi, O. Y., Xiong, W. & Smith, J., May 1 2017, In: Journal of the Mechanics and Physics of Solids. 102, p. 30-45 16 p.

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Thermodynamic re-assessment of the Al-Co-W system

Wang, P., Xiong, W., Kattner, U. R., Campbell, C. E., Lass, E. A., Kontsevoi, O. Y. & Olson, G. B., Dec 2017, In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 59, p. 112-130 19 p.

Research output: Contribution to journal › Article › peer-review

Open Access

63 Scopus citations

The Two-Dimensional A_xCd_xBi_4-xQ₆ (A = K, Rb, Cs; Q = S, Se): Direct Bandgap Semiconductors and Ion-Exchange Materials

Zhao, J., Islam, S. M., Kontsevoi, O. Y., Tan, G., Stoumpos, C. C., Chen, H., Li, R. K. & Kanatzidis, M. G., May 24 2017, In: Journal of the American Chemical Society. 139, 20, p. 6978-6987 10 p.

Research output: Contribution to journal › Article › peer-review

25 Scopus citations

TlSn₂I₅, a Robust Halide Antiperovskite Semiconductor for γ-Ray Detection at Room Temperature

Lin, W., Stoumpos, K., Liu, Z., Das, S., Kontsevoi, O. Y., He, Y., Malliakas, C. D., Chen, H., Wessels, B. W. & Kanatzidis, M. G., Jul 19 2017, In: ACS Photonics. 4, 7, p. 1805-1813 9 p.

Research output: Contribution to journal › Article › peer-review

Open Access

43 Scopus citations

2016

Direct Gap Semiconductors Pb₂BiS₂I₃, Sn₂BiS₂I₃, and Sn₂BiSI₅

Islam, S. M., Malliakas, C. D., Sarma, D., Maloney, D. C., Stoumpos, C. C., Kontsevoi, O. Y., Freeman, A. J. & Kanatzidis, M. G., Oct 25 2016, In: Chemistry of Materials. 28, 20, p. 7332-7343 12 p.

Research output: Contribution to journal › Article › peer-review

36 Scopus citations

Refined Synthesis and Crystal Growth of Pb₂P₂Se₆ for Hard Radiation Detectors

Wang, P. L., Kostina, S. S., Meng, F., Kontsevoi, O. Y., Liu, Z., Chen, P., Peters, J. A., Hanson, M., He, Y., Chung, D. Y., Freeman, A. J., Wessels, B. W. & Kanatzidis, M. G., Sep 7 2016, In: Crystal Growth and Design. 16, 9, p. 5100-5109 10 p.

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

2014

Atomic-scale understanding of the interaction of poly(3-hexylthiophene) with the NiO (100) surface: A first-principles study

Li, L. H., Kontsevoi, O. Y. & Freeman, A. J., Sep 4 2014, In: Journal of Physical Chemistry C. 118, 35, p. 20298-20305 8 p.

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

Electronic and optical excitations of the PTB7 crystal: First-principles GW-BSE calculations

Li, L. H., Kontsevoi, O. Y. & Freeman, A. J., Nov 10 2014, In: Physical Review B - Condensed Matter and Materials Physics. 90, 19, 195203.

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

Orientation-dependent electronic structures and optical properties of the P3HT:PCBM interface: A first-principles GW-BSE study

Li, L. H., Kontsevoi, O. Y. & Freeman, A. J., May 15 2014, In: Journal of Physical Chemistry C. 118, 19, p. 10263-10270 8 p.

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

2013

Structural, electronic, and linear optical properties of organic photovoltaic PBTTT-C14 crystal

Li, L. H., Kontsevoi, O. Y., Rhim, S. H. & Freeman, A. J., Apr 28 2013, In: Journal of Chemical Physics. 138, 16, 164503.

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

2012

Aluminum grain boundary decohesion by dense sodium segregation

Zhang, S., Kontsevoi, O. Y., Freeman, A. J. & Olson, G. B., Jun 8 2012, In: Physical Review B - Condensed Matter and Materials Physics. 85, 21, 214109.

Research output: Contribution to journal › Article › peer-review

20 Scopus citations

Cohesion enhancing effect of magnesium in aluminum grain boundary: A first-principles determination

Zhang, S., Kontsevoi, O. Y., Freeman, A. J. & Olson, G. B., Jun 4 2012, In: Applied Physics Letters. 100, 23, 231904.

Research output: Contribution to journal › Article › peer-review

Open Access

25 Scopus citations

2011

First-principles determination of the effect of boron on aluminum grain boundary cohesion

Zhang, S., Kontsevoi, O. Y., Freeman, A. J. & Olson, G. B., Oct 17 2011, In: Physical Review B - Condensed Matter and Materials Physics. 84, 13, 134104.

Research output: Contribution to journal › Article › peer-review

34 Scopus citations

First principles investigation of zinc-induced embrittlement in an aluminum grain boundary

Zhang, S., Kontsevoi, O. Y., Freeman, A. J. & Olson, G. B., Sep 2011, In: Acta Materialia. 59, 15, p. 6155-6167 13 p.

Research output: Contribution to journal › Article › peer-review

121 Scopus citations

2010

Sodium-induced embrittlement of an aluminum grain boundary

Zhang, S., Kontsevoi, O. Y., Freeman, A. J. & Olson, G. B., Dec 29 2010, In: Physical Review B - Condensed Matter and Materials Physics. 82, 22, 224107.

Research output: Contribution to journal › Article › peer-review

75 Scopus citations

2009

e/a Determination for the transition metal element TM in Al-Cu-TM-Si (TM = Fe and Ru) approximants and B2-compounds by means of the FLAPW-Fourier method

Mizutani, U., Asahi, R., Takeuchi, T., Sato, H., Kontsevoi, O. Y. & Freeman, A. J., 2009, In: Zeitschrift fur Kristallographie. 224, 1-2, p. 17-20 4 p.

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Martensitic transformation path of NiTi

Hatcher, N., Kontsevoi, O. Y. & Freeman, A. J., Jan 5 2009, In: Physical Review B - Condensed Matter and Materials Physics. 79, 2, 020202.

Research output: Contribution to journal › Article › peer-review

77 Scopus citations

Role of elastic and shear stabilities in the martensitic transformation path of NiTi

Hatcher, N., Kontsevoi, O. Y. & Freeman, A. J., Oct 20 2009, In: Physical Review B - Condensed Matter and Materials Physics. 80, 14, 144203.

Research output: Contribution to journal › Article › peer-review

129 Scopus citations

2007

The role of thermal expansion and composition changes in the temperature dependence of the lattice misfit in two-phase γ/γ′ superalloys

Gornostyrev, Y. N., Kontsevoi, O. Y., Khromov, K. Y., Katsnelson, M. I. & Freeman, A. J., Jan 2007, In: Scripta Materialia. 56, 2, p. 81-84 4 p.

Research output: Contribution to journal › Article › peer-review

Open Access

37 Scopus citations

2005

Dislocation structure, phase stability, and yield stress behavior of L1₂ Intermetallics: Ir₃X (X = Ti, Zr, Hf, V, Nb, Ta)

Kontsevoi, O. Y., Gornostyrev, Y. N., Maksyutov, A. F., Khromov, K. Y. & Freeman, A. J., Mar 2005, In: Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science. 36, 3, p. 559-566 8 p.

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

Modeling the dislocation properties and mechanical behavior of Ir, Rh, and their refractory alloys

Kontsevoi, O. Y., Gornostyrev, Y. N. & Freeman, A. J., Mar 2005, In: JOM. 57, 3, p. 43-47 5 p.

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

2004

Ab-initio study of interfacial strength and misfit dislocations in eutectic composites: NiAl/Mo

Medvedeva, N. I., Gornostyrev, Y. N., Kontsevoi, O. Y. & Freeman, A. J., Feb 9 2004, In: Acta Materialia. 52, 3, p. 675-682 8 p.

Research output: Contribution to journal › Article › peer-review

41 Scopus citations

2001

Electronic mechanism of impurity-dislocation interactions in intermetallics: NiAl

Kontsevoi, O. Y., Gornostyrev, Y. N., Freeman, A. J., Katsnelson, M. I. & Trefilov, A. V., Jul 2001, In: Philosophical Magazine Letters. 81, 7, p. 455-463 9 p.

Research output: Contribution to journal › Article › peer-review

14 Scopus citations

2000

Ab-initio calculations of the electronic structure and cohesive properties of the orthorhombic oxynitrides x₂n₂o (x = c, si, ge)

Ivanovskii, A. L., Medvedeva, N. I., Kontsevoi, O. Y. & Shveikin, G. P., Oct 2000, In: Physica Status Solidi (B) Basic Research. 221, 2, p. 647-655 9 p.

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

1998

Real-space first-principles electronic structure of edge dislocations: NiAl

Kontsevoi, O. Y., Mryasov, O. N., Gornostyrev, Y. N., Freeman, A. J., Katsnelson, M. I. & Trefilov, A. V., Nov 1998, In: Philosophical Magazine Letters. 78, 5, p. 427-433 7 p.

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Synthesis and electron-energy properties of cubic solid solutions in the Sc₂OC-ZrN and Sc₂OC-HfN systems

Ivanovskii, A. L., Kontsevoi, O. Y., Bamburov, V. G., Vinogradova-Zhabrova, A. S. & Shveikin, G. P., Nov 1998, In: Doklady Chemistry. 363, 1-3, p. 217-219 3 p.

Research output: Contribution to journal › Article › peer-review

1997

Electronic structure and properties: Influence of impurities on the electronic structure and magnetic properties of iron II. 2p- and 3p-impurities in amorphous iron

Kontsevoi, O. Y. & Ivanovsky, A. L., Jan 1 1997, In: Metal Physics and Advanced Technologies. 16, 6, p. 611-620 10 p.

Research output: Contribution to journal › Article › peer-review

1996

The influence of impurities on the electronic structure and magnetic properties of iron. II. 2p- and 3p-impurities in amorphous iron

Kontsevoi, O. Y. & Ivanovsky, A. L., Dec 1 1996, In: Metallofizika i Noveishie Tekhnologii. 18, 6, p. 8-14 7 p.

Research output: Contribution to journal › Article › peer-review

1994

The influence of boron impurities on the electronic states and magnetic behaviour of BCC iron: Self-consistent LMTO recursion calculations

Yu Kontsevoi, O., Sabiryanov, R. F., Mryasov, O. N. & Gubanov, V. A., Dec 1 1994, In: Journal of Physics: Condensed Matter. 6, 5, p. 997-1006 10 p., 010.

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

NAISE - Northwestern-Argonne Institute for Scientific and Engineering Excellence

Research Output

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