Works (37)

2019 journal article

Influence of mass and charge disorder on the phonon thermal conductivity of entropy stabilized oxides determined by molecular dynamics simulations

JOURNAL OF APPLIED PHYSICS, 125(5).

By: M. Lim, Z. Rak, J. Braun, C. Rost, G. Kotsonis, P. Hopkins, J. Maria, D. Brenner

Sources: NC State University Libraries, ORCID
Added: February 25, 2019

2018 journal article

Evidence for Jahn-Teller compression in the (Mg, Co, Ni, Cu, Zn)O entropy-stabilized oxide: A DFT study

Materials Letters, 217, 300–303.

By: Z. Rak, J. Maria & D. Brenner

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2018 journal article

First-principles investigation of diffusion and defect properties of Fe and Ni in Cr2O3

Journal of Applied Physics, 123(15).

By: Z. Rak & D. Brenner

Source: NC State University Libraries
Added: August 6, 2018

2017 journal article

Ab initio investigation of the surface properties of austenitic Fe-Ni-Cr alloys in aqueous environments

Applied Surface Science, 402, 108–113.

By: Z. Rak & D. Brenner

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2017 journal article

Local structure of the MgxNixCoxCuxZnxO(x=0.2) entropy-stabilized oxide: An EXAFS study

Journal of the American Ceramic Society, 100(6), 2732–2738.

By: C. Rost, Z. Rak, D. Brenner & J. Maria

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2016 journal article

Charge compensation and electrostatic transferability in three entropy-stabilized oxides: Results from density functional theory calculations

Journal of Applied Physics, 120(9).

By: Z. Rak, C. Rost, M. Lim, P. Sarker, C. Toher, S. Curtarolo, J. Maria, D. Brenner

Source: NC State University Libraries
Added: August 6, 2018

2016 journal article

Theoretical assessment of bonaccordite formation in pressurized water reactors

Journal of Nuclear Materials, 474, 62–64.

By: Z. Rak, C. O'Brien, D. Shin, A. Andersson, C. Stanek & D. Brenner

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2016 journal article

Understanding the atomic-level chemistry and structure of oxide deposits on fuel rods in light water nuclear reactors using first principles methods

JOM: the Journal of the Minerals, Metals & Materials Society, 68(11), 2912–2921.

By: Z. Rak, C. O'Brien, D. Brenner, D. Andersson & C. Stanek

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2015 journal article

A particle assembly/constrained expansion (PACE) model for the formation and structure of porous metal oxide deposits on nuclear fuel rods in pressurized light water reactors

Journal of Nuclear Materials, 457, 209–212.

By: D. Brenner, S. Lu, C. O’Brien, E. Bucholz & Z. Rak

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2015 journal article

Defect formation in aqueous environment: Theoretical assessment of boron incorporation in nickel ferrite under conditions of an operating pressurized-water nuclear reactor (PWR)

Journal of Nuclear Materials, 461, 350–356.

By: Z. Rak, E. Bucholz & D. Brenner

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2015 journal article

Interplay of electronic structure and unusual development in crystal structure of YbAuIn and Yb 3AuGe 2In 3

Philosophical Magazine, 95(20), 2167–2174.

By: Z. Rak & D. Brenner

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2014 journal article

Calculated stability and structure of nickel ferrite crystal surfaces in hydrothermal environments

Journal of Physical Chemistry C, 118(10), 5414–5423.

By: C. O’Brien, Z. Rak & D. Brenner

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2014 journal article

First principles calculations predict stable 50 nm nickel ferrite particles in PWR coolant

Journal of Nuclear Materials, 454(1-3), 77–80.

By: C. O’Brien, Z. Rak, E. Bucholz & D. Brenner

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2014 journal article

First-principles investigation of boron defects in nickel ferrite spinel

Journal of Nuclear Materials, 452(1-3), 446–452.

By: Z. Rak, C. O’Brien & D. Brenner

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2014 conference paper

First-principles investigation of boron incorporation into CRUD under Pressurized Water Reactor conditions

In Materials Research Society Symposium Proceedings (Vol. 1709).

By: Z. Rák, C. O’Brien & D. Brenner

Source: ORCID
Added: September 11, 2019

2014 journal article

Thermodynamics of thorium substitution in yttrium iron garnet: Comparison of experimental and theoretical results

Journal of Materials Chemistry A, 2(40), 16945–16954.

By: X. Guo, Z. Rak, A. Tavakoli, U. Becker, R. Ewing & A. Navrotsky

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2014 journal article

Three new silver uranyl diphosphonates: Structures and properties

Inorganic Chemistry, 53(6), 2787–2796.

By: A. Nelson, Z. Rak, T. Albrecht-Schmitt, U. Becker & R. Ewing

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2013 journal article

Electronic structure and thermodynamic stability of uranium-doped yttrium iron garnet

Journal of Physics Condensed Matter, 25(49).

By: Z. Rak, R. Ewing & U. Becker

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2013 journal article

Ferric garnet matrices for immobilization of actinides

Journal of Nuclear Materials, 436(1-3), 1–7.

By: Z. Rak, R. Ewing & U. Becker

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2013 journal article

Free energies of (Co, Fe, Ni, Zn)Fe2O4 spinels and oxides in water at high temperatures and pressure from density functional theory: Results for stoichiometric NiO and NiFe2O4 surfaces

Journal of Physics Condensed Matter, 25(44).

By: C. O’Brien, Z. Rak & D. Brenner

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2013 journal article

Hydroxylation-induced surface stability of AnO(2) (An = U, Np, Pu) from first-principles

Surface Science, 608, 180–187.

By: Z. Rak, R. Ewing & U. Becker

Source: ORCID
Added: September 11, 2019

2011 journal article

Ab initio investigation of actinide incorporation in Ti, Zr, Hf, and Sn-containing garnet structure

Abstracts of Papers of the American Chemical Society, 241.

By: Z. Rak, R. Ewing & U. Becker

Source: ORCID
Added: September 11, 2019

2011 journal article

Actinide adsorption onto mineral surfaces: A quantum-mechanical investigation

Abstracts of Papers of the American Chemical Society, 242.

By: L. Shuller, D. Renock, Z. Rak, S. Fernando, I. Dzulkifli, R. Ewing, U. Becker

Source: ORCID
Added: September 11, 2019

2011 journal article

Actinide incorporation into uranyl alteration phases and garnets

Abstracts of Papers of the American Chemical Society, 242.

By: U. Becker, L. Shuller, R. Ewing & Z. Rak

Source: ORCID
Added: September 11, 2019

2011 journal article

Electronic structure and energetics of tetragonal SrCuO2and its high-pressure superstructure phase

Journal of Physics-Condensed Matter, 23(46), 465503.

By: J. Wang, Z. Rak, F. Zhang, R. Ewing & U. Becker

Source: ORCID
Added: September 11, 2019

2011 journal article

Electronic structure of Cd, In, Sn substitutional Defects in GaSe

In, Sn Substitutional Defects in GaSe', MRS Proceedings, 994.

By: Z. Rak, S. Mahanti, K. Mandal & N. Fernelius

Source: ORCID
Added: September 11, 2019

2011 journal article

First-principles investigation of Ca-3(Ti, Zr, Hf, Sn)(2)Fe2SiO12 garnet structure for incorporation of actinides

Physical Review B, 83(15).

By: Z. Rak, R. Ewing & U. Becker

Source: ORCID
Added: September 11, 2019

2011 journal article

Role of iron in the incorporation of uranium in ferric garnet matrices

Physical Review B, 84(15).

By: Z. Rak, R. Ewing & U. Becker

Source: ORCID
Added: September 11, 2019

2010 journal article

Defect-induced rigidity enhancement in layered semiconductors

Solid State Communications, 150(27-28), 1200–1203.

By: Z. Rak, S. Mahanti, K. Mandal & N. Fernelius

Source: ORCID
Added: September 11, 2019

2010 journal article

Doping dependence of electronic and mechanical properties of GaSe1-xTex and Ga1-xInxSe from first principles

Physical Review B, 82(15).

By: Z. Rak, S. Mahanti, K. Mandal & N. Fernelius

Source: ORCID
Added: September 11, 2019

2010 journal article

Electronic structure of Ti, Zr, Hf and Sn containing garnets - Materials for immobilization of actinides

Geochimica Et Cosmochimica Acta, 74(12), A845.

By: Z. Rak, R. Ewing & U. Becker

Source: ORCID
Added: September 11, 2019

2009 journal article

ChemInform Abstract: Synthesis, Magnetism and Electronic Structure of YbNi2-xFexAl8(x = 0.91) Isolated from Al Flux.

, 40(11).

By: X. Wu, M. Francisco, T. Zsolt Rak, S. Mahanti & M. Kanatzidis

Source: ORCID
Added: September 11, 2019

2009 journal article

Electronic structure of substitutional defects and vacancies in GaSe

Journal of Physics and Chemistry of Solids, 70(2), 344–355.

By: Z. Rak, S. Mahanti, K. Mandal & N. Fernelius

Source: ORCID
Added: September 11, 2019

2009 journal article

Scanning tunneling microscopy study of the CeTe3 charge density wave

Physical Review B, 79(8).

By: A. Tomic, Z. Rak, J. Veazey, C. Malliakas, S. Mahanti, M. Kanatzidis, S. Tessmer

Source: ORCID
Added: September 11, 2019

2008 journal article

Theoretical studies of defects states in GaSe and GaTe

Hard X-Ray, Gamma-Ray, and Neutron Detector Physics X, 7079.

By: Z. Rak, S. Mahanti, K. Mandal, N. Fernelius, A. Burger, L. Franks, R. James

Source: ORCID
Added: September 11, 2019

2007 chapter

Electronic structure of Cd, In, Sn substitutional defects in GaSe

In Semiconductor Defect Engineering-Materials, Synthetic Structures and Devices II (Vol. 994, pp. 73–78).

By: Z. Rak, S. Mahanti, K. Mandal, N. Fernelius, S. Ashok, J. Chevallier, P. Kiesel, T. Ogino

Source: ORCID
Added: September 11, 2019

2007 conference paper

Electronic structure of Cd, In, Sn substitutional defects in GaSe

In Materials Research Society Symposium Proceedings (Vol. 994, pp. 73–78).

By: Z. Rak, S. Mahanti, K. Mandal & N. Fernelius

Source: ORCID
Added: September 11, 2019