Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection

Ding, Hong; Dwaraknath, Shyam; Garten, Lauren M.; Ndione, Paul F.; Ginley, David S.; Persson, Kristin A.

doi:10.1021/acsami.6b01630

Cited by 101 publications

(95 citation statements)

References 45 publications

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“…It also shows that the elastic response changes as we exfoliate a vdW bonded material. Our data can also be used to understand mismatch in heterostructures [10]. Previously, Gomes et al [25] established the comparison of bulk to monolayer elastic constant should be done by dividing the C11 of monolayers by layer thickness.…”

Section: Fig 5 Correlation Of the Number Of Filled D-orbitals With Tmentioning

confidence: 89%

Elastic properties of bulk and low-dimensional materials using van der Waals density functional

et al. 2018

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In this work, we present a high-throughput first-principles study of elastic properties of bulk and monolayer materials mainly using the vdW-DF-optB88 functional. We discuss the trends on the elastic response with respect to changes in dimensionality. We identify a relation between exfoliation energy and elastic constants for layered materials that can help to guide the search for vdW bonding in materials. We also predicted a few novel materials with auxetic behavior. The uncertainty in structural and elastic properties due to the inclusion of vdW interactions is discussed.We investigated 11,067 bulk and 257 monolayer materials. Lastly, we found that the trends in elastic constants for bulk and their monolayer counterparts can be very different. All the computational results are made publicly available at easy-to-use websites: https://www.ctcms.nist.gov/~knc6/JVASP.html and https://jarvis.nist.gov/ . Our dataset can be used to identify stiff and flexible materials for industrial applications.

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Section: Fig 5 Correlation Of the Number Of Filled D-orbitals With Tmentioning

confidence: 89%

Elastic properties of bulk and low-dimensional materials using van der Waals density functional

et al. 2018

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“…Other recent works have leveraged similarly unconventional thermodynamic boundary conditions to reveal previously inaccessible thermodynamic and kinetic information 32 , using freeenergy expressions that can include forms of thermodynamic work beyond temperature and pressure-including surface work (size, adsorption) 33,34 , elastic work (epitaxy, stress-strain) 35,36 , electromagnetic work (electrical polarization, magnetic polarization) 37,38 , chemical work (such as compositional variation, precursor activity) 39,40 , and more. These findings as a whole suggest that the Gibbs free energy alone is unable to capture the wide range of thermodynamic equilibria and kinetic behaviors encountered in materials systems in the diverse modern technological environment.…”

Section: Discussionmentioning

confidence: 99%

Freezing water at constant volume and under confinement

2020

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Water expands upon freezing. What happens when water is cooled below 0°C in an undeformable, constant-volume container? This is a fundamental question in materials thermodynamics, and is also relevant in biological, geological, and technological applications in which ice forms under nano-, meso-, or macroscale confinement. Here, we analyze the phase-equilibria and kinetic behaviors of water and ice-1h in an isochoric (constant-volume) system. By making use of the Helmholtz potential F(temperature, volume), in contrast to the Gibbs potential G(temperature, pressure), we demonstrate significant changes in phase behavior when the specific volume of the container is constrained below that of ice-1h. We construct a T-V (temperature-volume) phase diagram for water and ice that features a broad two-phase equilibrium region, and we further derive an isochoric nucleation theory that reveals the existence of a critical confinement volume, on the order of microns, below which ice-1h is kinetically prohibited from forming.

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“…17 shows a diagram explaining the above described strategy. Alternately, the selection of optimal substrates for epitaxial growth of these novel theoretical phases could be a way to stabilize them too [105].…”

Section: Possible Strategies To Exploit Promising Theoretical Novel Pmentioning

confidence: 99%

Database of novel magnetic materials for high-performance permanent magnet development

Nieves

Arapan

Maudes

et al. 2019

Computational Materials Science

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This paper describes the open Novamag database that has been developed for the design of novel Rare-Earth free/lean permanent magnets. The database software technologies, its friendly graphical user interface, advanced search tools and available data are explained in detail. Following the philosophy and standards of Materials Genome Initiative, it contains significant results of novel magnetic phases with high magnetocrystalline anisotropy obtained by three computational high-throughput screening approaches based on a crystal structure prediction method using an Adaptive Genetic Algorithm, tetragonally distortion of cubic phases and tuning known phases by doping. Additionally, it also includes theoretical and experimental data about fundamental magnetic material properties such as magnetic moments, magnetocrystalline anisotropy energy, exchange parameters, Curie temperature, domain wall width, exchange stiffness, coercivity and maximum energy product, that can be used in the study and design of new promising high-performance Rare-Earth free/lean permanent magnets. The results therein contained might provide some insights into the ongoing debate about the theoretical performance limits beyond Rare-Earth based magnets. Finally, some general strategies are discussed to design possible experimental routes for exploring most promising theoretical novel materials found in the database. NOVAMAG H c > M r /2 [5]. Extrinsic properties also depend on temperature, in fact they typically decrease as temperature increases, reducing the magnet's performance, especially close to the Curie temperature T C (i.e. ferromagnetic-paramagenetic transition). The macroscopic behavior is tightly linked to the microscopic properties called intrinsic. Main magnetic intrinsic properties are atomic magnetic moment µ at (the magnetic moment per volume gives the maximum theoretical M s ), exchange interactions J ij (which determine the magnetic order and T C )and magnetocrystalline anisotropy K 1 (that can enhance H c and it is indispensable in modern magnets to get H c > M r /2) [6]. PMs should have high atomic mangetic moments per volume (> 0.1µ B /Å 3 ), strong ferromangetic exchange interactions (able to give T C > 600 K) and high easy axis magnetocrystalline anisotropy (K 1 > 1 MJ/m 3 ) in order to exhibit good extrinsic properties suitable for PM applcations. In particular, magnetic materials with hardness parameter κ = K 1 /(µ 0 M 2 s ) > 1 (called "hard" magnets) are very valuable since can be used to make efficient magnets of any shape [6]. At mesoscopic scale, intergranular structure between the grains and crystallographic defects can strongly affect the performance of a magnet [7]. Therefore, the optimization of the material's microstructure is also very important in the design and devel-

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Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection

Cited by 101 publications

References 45 publications

Elastic properties of bulk and low-dimensional materials using van der Waals density functional

Elastic properties of bulk and low-dimensional materials using van der Waals density functional

Freezing water at constant volume and under confinement

Database of novel magnetic materials for high-performance permanent magnet development

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