High-throughput search for caloric materials: the CaloriCool approach

Zarkevich, Nikolai A.; Johnson, Duane D.; Pecharsky, V. K.

doi:10.1088/1361-6463/aa9bd0

Cited by 61 publications

(62 citation statements)

References 72 publications

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“…The algorithms designed to locate TSs and RPs are usually classified as single‐ended or double‐ended . Single‐ended methods start from a single initial state and refine it systematically to locate a TS.…”

Section: Introductionmentioning

confidence: 99%

Reliable and efficient reaction path and transition state finding for surface reactions with the growing string method

Jafari

Zimmerman

2017

J Comput Chem

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The computational challenge of fast and reliable transition state and reaction path optimization requires new methodological strategies to maintain low cost, high accuracy, and systematic searching capabilities. The growing string method using internal coordinates has proven to be highly effective for the study of molecular, gas phase reactions, but difficulties in choosing a suitable coordinate system for periodic systems has prevented its use for surface chemistry. New developments are therefore needed, and presented herein, to handle surface reactions which include atoms with large coordination numbers that cannot be treated using standard internal coordinates. The double-ended and single-ended growing string methods are implemented using a hybrid coordinate system, then benchmarked for a test set of 43 elementary reactions occurring on surfaces. These results show that the growing string method is at least 45% faster than the widely used climbing image-nudged elastic band method, which also fails to converge in several of the test cases. Additionally, the surface growing string method has a unique single-ended search method which can move outward from an initial structure to find the intermediates, transition states, and reaction paths simultaneously. This powerful explorative feature of single ended-growing string method is demonstrated to uncover, for the first time, the mechanism for atomic layer deposition of TiN on Cu(111) surface. This reaction is found to proceed through multiple hydrogen-transfer and ligand-exchange events, while formation of H-bonds stabilizes intermediates of the reaction. Purging gaseous products out of the reaction environment is the driving force for these reactions. © 2017 Wiley Periodicals, Inc.

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Section: Introductionmentioning

confidence: 99%

Reliable and efficient reaction path and transition state finding for surface reactions with the growing string method

Jafari

Zimmerman

2017

J Comput Chem

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“…FeRh cubic B2 phase with AFM(111) spin order is found to be unstable at ambient pressure [1][2][3][4]. However, the stable structure and martensitic transformation path are unknown.…”

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confidence: 99%

FeRh ground state and martensitic transformation

Zarkevich

Johnson

2018

Phys. Rev. B

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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 calculated zero-Kelvin phonons of AFM FeRh exhibit imaginary modes at M-points in the Brillouin zone, indicating a premartensitic instability, which is a precursor to a martensitic transformation at low temperatures. Combining electronic-structure calculations with ab initio molecular dynamics, conjugate gradient relaxation, and the solid-state nudged-elastic band (SSNEB) methods, we predict that AFM B2 FeRh becomes unstable at ambient pressure and transforms without a barrier to an AFM(111) orthorhombic (martensitic) groundstate below 90 ± 10 K. We also consider competing structures, in particular, a tetragonal AFM(100) phase that is not the global groundstate, as proposed [Phys. Rev. B 94, 180407(R) (2016)], but a constrained solution.

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“…3). For accuracy, we use the C2NEB method, 23,24 as tested on shape-memory transforms, 25,26 to verify each TS. First, we turn off climbing and then sample the path by equidistant images.…”

Section: Methodsmentioning

confidence: 99%

Titaniumα−ωphase transformation pathway and a predicted metastable structure

Zarkevich

Johnson

2016

Phys. Rev. B

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As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Using a proper solid-state nudged elastic band (SS-NEB) method employing two climbing images (C2-NEB) combined with density-function theory (DFT+U) methods for accurate energetics, we detail the pressure-induced α (ductile) to ω (brittle) transformation at the coexistence pressure. We find two transition states along the minimal-enthalpy path (MEP) and discover a metastable body-centered orthorhombic (bco) structure, with stable phonons, a lower density than the endpoint phases, and decreasing stability with increasing pressure.

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High-throughput search for caloric materials: the CaloriCool approach

Cited by 61 publications

References 72 publications

Reliable and efficient reaction path and transition state finding for surface reactions with the growing string method

Reliable and efficient reaction path and transition state finding for surface reactions with the growing string method

FeRh ground state and martensitic transformation

Titaniumα−ωphase transformation pathway and a predicted metastable structure

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