135 citations · 629 across the 19 of their papers we have counts for
19 papers
Energy-composition relations in Ni(AlX) phases
Nikolai A. Zarkevich, Timothy M. Smith, John W. Lawson
The secondary phase, such as NiAl-based , is crucially important for precipitation strengthening of superalloys. Composition-structure-property relations provi…
Energy landscape in NiCoCr-based middle-entropy alloys
Nikolai A. Zarkevich, Timothy M. Smith, John W. Lawson
NiCoCr middle-entropy alloy is known for its exceptional strength at both low and elevated operating temperatures. Mechanical properties of NiCoCr-based alloys are affected by cert…
Effect of substitutional doping and disorder on the phase stability, magnetism, and half-metallicity of Heusler alloys
Nikolai A Zarkevich, Prashant Singh, A. V. Smirnov +1
Spintronics is the fast growing field that will play a key role in optimizing power consumption, memory, and processing capabilities of nanoelectronic devices. Heusler alloys are p…
Half-metallic compositional ranges for selected Heusler alloys
Nikolai A. Zarkevich, Prashant Singh, A. V. Smirnov +1
For a material that is a half-metal, there should exist a range of compositions for half-metallicity. This compositional range can be expressed in terms of electron count and compu…
Fifth-degree elastic potential for predictive stress-strain relations and elastic instabilities under large strain and complex loading in Si
Hao Chen, Nikolai A. Zarkevich, Valery I. Levitas +2
Materials under complex loading develop large strains and often transition via an elastic instability, as observed in both simple and complex systems. Here, we present Si I under l…
Parameterization of the Stoner-Wohlfarth model of magnetic hysteresis
Nikolai A. Zarkevich, Cajetan Ikenna Nlebedim, R. William McCallum
The Stoner-Wohlfarth is the most used model of magnetic hysteresis, but its computation is time-consuming. We use machine learning to approximate piecewise this model by easy-to-co…
Deformation, lattice instability, and metallization during solid-solid structural transformations under general applied stress tensor: example of Si I -> Si II
Nikolai A. Zarkevich, Hao Chen, Valery I. Levitas +1
Density functional theory (DFT) was employed to study the stress-strain behavior, elastic instabilities, and metallization during a solid-solid phase transformation (PT) between se…
Atomic motion in solids with dimpled potentials
N. A. Zarkevich
Polymorphic solids of the same chemical composition can have different atomic structures; in each polymorph atoms vibrate around a local potential energy minimum (LPEM). If transfo…
FeRh groundstate and martensitic transformation
Nikolai A. Zarkevich, Duane D. Johnson
Cubic B2 FeRh exhibits a metamagnetic transition [(111) antiferromagnet (AFM) to ferromagnet (FM)] around 353 K and remains structurally stable at higher temperatures. However, the…
Qualitative model of high- superconductivity
Nikolai A. Zarkevich
We suggest a qualitative model of a high- superconductor, based on considerations of thermodynamics of phase transitions. As an example, we consider the Mott transition and cl…
Reliable thermodynamic estimators for screening multicaloric materials
Nikolai A. Zarkevich, Duane D. Johnson
Reversible, diffusionless, first-order solid-solid phase transitions accompanied by caloric effects are critical for applications in the solid-state cooling and heat-pumping device…
Titanium phase transformation pathway and a predicted metastable structure
N. A. Zarkevich, D. D. Johnson
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial import…
Magneto-structural transformations via a solid-state nudged elastic band method: Application to iron under pressure
N. A. Zarkevich, D. D. Johnson
We extend the solid-state nudged elastic band method to handle a non-conserved order parameter - in particular, magnetization, that couples to volume and leads to many observed eff…
Coexistence pressure for a martensitic transformation from theory and experiment: revisiting the bcc-hcp transition of iron under pressure
Nikolai A. Zarkevich, Duane D. Johnson
The coexistence pressure of two phases is a well-defined point at fixed temperature. In experiment, however, due to non-hydrostatic stresses and a stress-dependent potential energy…
Nudged-elastic band method with two climbing images: finding transition states in complex energy landscapes
Nikolai A. Zarkevich, 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 complex energy landscapes, such as those with serp…
NiTi shape-memory transformations: minimum-energy pathways between austenite, martensites, and kinetically-limited intermediate states
N. A. Zarkevich, D. D. Johnson
NiTi is the most used shape-memory alloy, nonetheless, a lack of understanding remains regarding the associated structures and transitions, including their barriers. Using a genera…
What is the stable atomic structure of NiTi austenite?
Nikolai A. Zarkevich, Duane D. Johnson
Nitinol (NiTi), the most widely used shape-memory alloy, exhibits an austenite phase that has yet to be identified. The usually assumed austenite structure is cubic B2, which has i…
Anomalous magneto-structural behavior of MnBi explained: a path towards an improved permanent magnet
N. A. Zarkevich, L. -L. Wang, D. D. Johnson
Low-temperature MnBi (hexagonal NiAs phase) exhibits anomalies in the lattice constants (a, c) and bulk elastic modulus (B) below 100 K, spin reorientation and magnetic susceptibil…
Reliable First-Principles Alloy Thermodynamics via Truncated Cluster Expansions
Nikolai A. Zarkevich, D. D. Johnson
In alloys cluster expansions (CE) are increasingly used to combine first-principles electronic-structure and Monte Carlo methods to predict thermodynamic properties. As a basis-set…