Structural database for reducing cost in materials design and complexity of multiscale computations

Reversible, diffusionless, first-order solid-solid phase transitions accompanied by caloric effects are critical for applications in the solid-state cooling and heat-pumping devices. Accelerated discovery of caloric materials requires reliable but faster estimators for predictions and high-throughput screening of system-specific dominant caloric contributions. We assess reliability of the computational methods that provide thermodynamic properties in relevant solid phases at or near a phase transition. We test the methods using the well-studied B2 FeRh alloy as a "fruit fly" in such a materials genome discovery, as it exhibits a metamagnetic transition which generates multicaloric (magneto-, elasto-, and baro-caloric) responses. For lattice entropy contributions, we find that the commonly-used linear-response and smalldisplacement phonon methods are invalid near instabilities that arise from the anharmonicity of atomic potentials, and we offer a more reliable and precise method for calculating lattice entropy at a fixed temperature. Then, we apply a set of reliable methods and estimators to the metamagnetic transition in FeRh (predicted 346 ± 12 K, observed 353 ± 1 K) and calculate the associated caloric properties, such as isothermal entropy and isentropic temperature changes.

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“…A fast estimate of the dominant effect (and its bounds) is used for the high-throughput pre-screening of materials. 8,81…”

Section: A Bounds and Dominant Contributions For Entropy Changementioning

confidence: 99%

Reliable thermodynamic estimators for screening caloric materials

Zarkevich

Johnson

2019

Journal of Alloys and Compounds

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“…[23][24][25] The total error in calculated transition temperatures includes DFT, predictive, and statistical errors, with the predictive one being the largest. 2 Each error can be estimated. As explained in Sec.…”

Section: Phase Diagramsmentioning

confidence: 99%

First-principles prediction of phase-segregating alloy phase diagrams and a rapid design estimate of their transition temperatures

2007

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We calculate the transition temperature versus concentration ͑T c vs c͒ phase diagrams of several phasesegregating alloys ͓fcc Ca-Sr, Au-Pt, and Rh-͑Pd,Cu,Ag,Au͔͒ using a multiscale method combining firstprinciples calculations and Monte Carlo via the cluster expansion ͑CE͒. We study Pd-Rh, with its well-known high-T miscibility gap, to verify the method's reliability. We predict that Ca-Sr segregates at low temperatures. We then show that a rapid estimate of T c is obtained from enthalpies analytically derived from a CE, and, using thermodynamic integration, we determine under what circumstances this mean-field estimate is accurate compared to Monte Carlo results. Also, we discuss how an electronegativity difference of the alloying elements quickly assess when vibrational entropy effects should be included in the estimate of T c .

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“…Zero fuel cost and a high installation cost are the competing economic factors, which shape the future of fuelless energetics. Discovery of novel materials and technologies [11,12] has a potential to lower the cost and increase a diversity of fuelless electric generators, suitable for a variety of consumers. Renewable energetics is growing [1,2,3,13]; complex use of primary and secondary environmental energy sources will provide more electricity.…”

Section: Discussionmentioning

confidence: 99%

“…A fuelless power plant transforms a fraction of the environmental energy into electricity. Technologies for the thermal energy conversion are quite old [8,9,10]; there is a rapid development of novel materials [11,12] for renewable energy and sustainability [13], and particularly photovoltaics [14].…”

Section: Energy Transformationsmentioning

confidence: 99%

Electricity without Fuel

Zarkevich¹

2019

jept

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Most power plants produce electricity by converting a mechanical motion into alternating current (AC). Photovoltaic solar panels convert an electromagnetic flux of light into direct current (DC). In general, electric energy can be harvested from a flux in the environment or from a change of the environment itself. One can produce electricity from mechanical, chemical, thermal, electromagnetic (light), or another physical flux, or from a change of temperature, chemical composition, or a physical field: gravitational, magnetic, electric, mechanical stress and strain, etc. Flux examples are mechanical motions of air and water, surface waves and tides, heat fluxes due to a temperature gradient, solar light, and a chemical flux (such as humidity propagation in the atmospheric air or diffusion of salt in water due to a gradient of salinity at the mouth of a fresh-water river flowing into an ocean). Environmental changes are under-used in energy production, although people are exposed to daily and seasonal changes of the environment, which include changing air temperature, pressure, humidity, and composition, tidal changes of the gravitational field, and less periodic changes of the geo-magnetic and electric fields. Production of electricity without fuel from the environmental changes and fluxes requires a durable infrastructure for a costeffective utilization of the "semi-perpetual" energy resources.

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Structural database for reducing cost in materials design and complexity of multiscale computations

Abstract: Computational complexity of multiscale methods based on the first-principles energetics is Periodicals, Inc. Complexity 11: 36 -42, 2006

Cited by 30 publications

References 10 publications

Reliable thermodynamic estimators for screening caloric materials

Reliable thermodynamic estimators for screening caloric materials

First-principles prediction of phase-segregating alloy phase diagrams and a rapid design estimate of their transition temperatures

Electricity without Fuel

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