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Nikolai A. Zarkevich
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Assistant Scientist III, Division of Materials Science & Engineering, Ames Laboratory
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Postdoctoral Research Associate, Ames Laboratory,
Iowa State University
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Peer Reviewed Articles
Computer Codes
Pre-prints
Conference Proceedings
Theses and Dissertations
Peer Reviewed Articles
(20)
Article
Lattice Instability during Solid-Solid Structural Transformations under a General Applied ...
Physical Review Letters (2018)
Nikolai A. Zarkevich, Hao Chen, Valery I. Levitas and Duane D. Johnson
The density functional theory was employed to study the stress-strain behavior and elastic instabilities during the solid-solid phase transformation (PT) ...
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Article
Manipulating the stability of crystallographic and magnetic sub-lattices: A first-order ...
Ames Laboratory Accepted Manuscripts (2018)
Hargen Yibole, Yaroslav Mudryk, F. Guillou, Nikolai A. Zarkevich, et al.
A first-order magnetoelastic transition (FOMT) is found near the triple point between ferromagnetic, antiferromagnetic and paramagnetic phases in the magneto-chemical ...
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Article
High-throughput search for caloric materials: the CaloriCool approach
Ames Laboratory Accepted Manuscripts (2017)
Nikolai A. Zarkevich, Duane D. Johnson and Vitalij K. Pecharsky
The high-throughput search paradigm adopted by the newly established caloric materials consortium – CaloriCool® – with the goal to substantially ...
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Article
Titanium α−ω phase transformation pathway and a predicted metastable ...
Physical Review B (2016)
Nikolai A. Zarkevich and Duane D. Johnson
As titanium is a highly utilized metal for structural lightweighting, its phases, transformation pathways (transition states), and structures have scientific ...
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Article
Coexistence pressure for a martensitic transformation from theory and experiment ...
Physical Review B (2015)
Nikolai A. Zarkevich and Duane D. Johnson
The coexistence pressure of two phases is a well-defined point at fixed temperature. In experiment, however, due to nonhydrostatic stresses ...
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Article
Magneto-structural transformations via a solid-state nudged elastic band method: Application ...
Journal of Chemical Physics (2015)
Nikolai A. Zarkevich and Duane D. Johnson
We extend the solid-state nudged elastic band method to handle a non-conserved order parameter, in particular, magnetization, that couples to ...
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Article
Nudged-elastic band method with two climbing images: Finding transition states ...
Journal of Chemical Physics (2015)
Nikolai A. Zarkevich and Duane D. Johnson
The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in ...
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Article
Shape-Memory Transformations of NiTi: Minimum-Energy Pathways between Austenite, Martensites, and ...
Physical Review Letters (2014)
Nikolai A. Zarkevich and Duane D. Johnson
NiTi is the most used shape-memory alloy; nonetheless, a lack of understanding remains regarding the associated structures and transitions, including ...
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Article
Stable atomic structure of NiTi austenite
Physical Review B (2014)
Nikolai A. Zarkevich and Duane D. Johnson
Nitinol (NiTi), the most widely used shape-memory alloy, exhibits an austenite phase that has yet to be identified. The usually ...
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Article
Anisotropic thermal expansion in molecular solids: Theory and experiment on ...
Physical Review B (2014)
Nikolai A. Zarkevich, E. H. Majzoub and Duane D. Johnson
We propose a reliable and efficient computational method for predicting elastic and thermal expansion properties in crystals, particularly complex anisotropic ...
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Article
Development of MnBi permanent magnet: Neutron diffraction of MnBi powder
Journal of Applied Physics (2014)
J. Cui, J. P. Choi, G. Li, E. Polikarpov, et al.
MnBi attracts great attention in recent years for its great potential as permanent magnetmaterials. MnBi phase is difficult to obtain ...
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Article
Anomalous magneto-structural behavior of MnBi explained: A path towards an ...
APL Materials (2014)
Nikolai A. Zarkevich, Linlin Wang and Duane D. Johnson
Low-temperature MnBi (hexagonal NiAs phase) exhibits anomalies in the lattice constants (a, c) and bulk elastic modulus (B) below 100 ...
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Article
Thermal stability of MnBi magnetic materials
Journal of Physics: Condensed MAtter (2014)
J. Cui, J. P. Choi, G. Li, E. Polikarpov, et al.
MnBi has attracted much attention in recent years due to its potential as a rare-earth-free permanent magnet material. It is ...
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Article
Low-energy antiphase boundaries, degenerate superstructures, and phase stability in frustrated ...
Physical Review B (2008)
Nikolai A. Zarkevich, Teck L. Tan, Lin-Lin Wang and Duane D. Johnson
An Ising model exhibits zero-energy antiphase boundaries (APBs) and frustration on close-packed face-centered cubic (fcc) and triangular lattices. The frustration ...
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Article
Predicting Enthalpies of Molecular Substances: Application to LiBH4
Physical Review Letters (2008)
Nikolai A. Zarkevich and Duane D. Johnson
For molecular substances exhibiting harmonic and nonharmonic vibrations, we present a first-principles approach to predict enthalpy differences between phases at ...
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Article
First-principles prediction of phase-segregating alloy phase diagrams and a rapid ...
Physical Review B (2007)
Nikolai A. Zarkevich, Teck L. Tan and Duane D. Johnson
We calculate the transition temperature versus concentration (Tc vs c) phase diagrams of several phase-segregating alloys [fcc Ca-Sr, Au-Pt, and ...
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Article
Comment on “Structural Stability of Complex Hydrides: LiBH4 Revisited”
Physical Review Letters (2006)
Duane D. Johnson and Nikolai A. Zarkevich
A Comment on the Letter by Zbigniew Łodziana and Tejs Vegge, Phys. Rev. Lett. 93, 145501 (2004).
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Article
Crossover energetics for halogenated Si(100): Vacancy line defects, dimer ...
Physical Review B (2005)
G. J. Xu, Nikolai A. Zarkevich, Abhishek Agrawal, A. W. Signore, et al.
We investigated surface patterning of I-Si(100)-(2×1) both experimentally and theoretically. Using scanning tunneling microscopy, we first examined I destabilization of ...
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Article
Reliable First-Principles Alloy Thermodynamics via Truncated Cluster Expansions
Physical Review Letters (2004)
Nikolai A. Zarkevich and Duane D. Johnson
In alloys cluster expansions (CE) are increasingly used to combine first-principles electronicstructure calculations and Monte Carlo methods to predict thermodynamic ...
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Article
Predicted hcp Ag-Al metastable phase diagram, equilibrium ground states, and ...
Physical Review B (2003)
Nikolai A. Zarkevich and Duane D. Johnson
Formation energies of a number of hcp-based Ag-Al structures are obtained from ab initio electronic-structure calculations and used within a ...
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Computer Codes
(2)
Other
ThermoPhonon
Ames Laboratory Software (2014)
Nikolai A. Zarkevich
ThermoPhonon is a stand-alone code, which can be integrated into other software packages. Typically, it is used together with a ...
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Other
neb.F (source code)
Ames Laboratory Software (2014)
Nikolai A. Zarkevich and Duane D. Johnson
A nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in ...
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Pre-prints
(1)
Article
Deformation, lattice instability, and metallization during solid-solid structural transformations under ...
arXiv (2018)
Nikolai A. Zarkevich, Hao Chen, Valery I. Levitas and Duane D. Johnson
Density functional theory (DFT) was employed to study the stress-strain behavior, elastic instabilities, and metallization during a solid-solid phase transformation ...
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Conference Proceedings
(1)
Article
C2-NEB: The Nudged Elastic Band Method with Two Climbing Images ...
Proceedings of the International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015 (2015)
Nikolai A. Zarkevich and Duane D. Johnson
The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in ...
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Theses and Dissertations
(3)
Unpublished Paper
First-Principles Prediction of Thermodynamics and Ordering In Metallic Alloys
Graduate Theses and Dissertations at Illinois (2003)
Nikolai A. Zarkevich
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