Predicting large comprehensive refrigeration performance of plastic crystals by compositing carbon architectures for room temperature application

Li, Fangbiao; Niu, Chang; Xu, Xiong; Xie, Weifeng; Li, Min; Wang, Hui

doi:10.1063/5.0170739

Cited by 5 publications

(1 citation statement)

References 69 publications

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“…The discovery of colossal BC effects in PCs has sparked theoretical and computational interest primarily using density functional theory [24], molecular dynamics methods [15,[25][26][27], supercell lattice dynamics calculations [11], and mean-field microscopic modelling [28], aimed at understanding plastic-to-crystal transitions and predicting their associated BC response. However, a macroscopic description based on Landau theory is missing.…”

Section: Introductionmentioning

confidence: 99%

Landau theory of barocaloric plastic crystals

Marín-Delgado,

Moya,

Guzmán-Verri

2024

J. Phys. Energy

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We present a minimal Landau theory of plastic-to-crystal phase transitions in which the key components are a multipole-moment order parameter that describes the orientational ordering of the constituent molecules, coupling between such order parameter and elastic strains, and thermal expansion. We illustrate the theory with the simplest non-trivial model in which the orientational ordering is described by a quadrupole moment, and use such model to calculate barocaloric effects in plastic crystals that are driven by hydrostatic pressure. The model captures characteristic features of plastic-to-crystal phase transitions, namely large changes in volume and entropy at the transition, as well as the linear dependence of the transition temperature with pressure. We identify temperature regions in the barocaloric response associated with the individual plastic and crystal phases, and those involving the phase transition. Our model is in overall agreement with previous experiments in powdered samples of fullerite C60, and predicts peak isothermal entropy changes of ∼ 90 J K − 1 kg − 1 and peak adiabatic temperature changes of ∼ 35 K under 0.60 GPa at 265 K in fullerite single crystals.

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Section: Introductionmentioning

confidence: 99%

Landau theory of barocaloric plastic crystals

Marín-Delgado,

Moya,

Guzmán-Verri

2024

J. Phys. Energy

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Colossal barocaloric effect of plastic crystals imbedded in silicon frame near room temperature: Molecular dynamics simulation

Niu,

Li,

et al. 2024

Applied Physics Letters

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Solid-state refrigeration technology has been attracting tremendous attention in recent decades. Plastic crystal pentaerythritol (PE) is a crucial barocaloric material in the solid-state refrigeration field due to its high entropy. However, its refrigeration temperature range and extremely low thermal conductivity are far from meeting the requirements of practical application. Here, we systematically investigate the barocaloric effect (BCE) of composite PE and silicon frame [consisting of silicon nanotube and silicene architectures (SNT-Sil)] and analyze the effects of different silicon models on the BCE performance based on molecular dynamics simulations and statistical analysis. A colossal BCE of PE/silicon frame composite is observed, and refrigeration temperature can be altered to the room temperature range by alloying neopentane (PA) into the PE matrix. It is found that the composite PE0.8PA0.2/SNT-Sil and PE0.9PA0.1/SNT-Sil demonstrate excellent comprehensive refrigeration performance near room temperature (300–320 K), with large isothermal entropy change ΔS (654–842 J kg−1 K−1), adiabatic temperature ΔT (34–47 K), and thermal conductivity κ (4.0–4.2 W m−1 K−1). The microscopic mechanism is discussed through pressure induced changes in bonding, structural, and vibrational properties. Importantly, the plastic crystal/silicon framework is easy to deform and requires smaller input work in the barocaloric refrigeration process compared to other nanomaterials such as carbon framework. This work provides important guidance on improving plastic crystals with colossal comprehensive refrigeration performance for practical applications.

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Large magnetocaloric refrigeration performance near room temperature in monolayer transition metal dihalides

Xie,

Xu,

et al. 2024

Applied Physics Letters

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Magnetocaloric effect (MCE) exhibits highly efficient and ecological cooling abilities for solid-state refrigeration in contrast to traditional vapor-compression refrigeration. Successive emerging two-dimensional (2D) magnetic materials provide a fertile platform for exploring low-dimensional MCE systems. Here, we focus on a series of 2D transition metal dihalides MX2 (M = Fe, Ru, Os; X = Cl, Br) to explore the maximum isothermal magnetic entropy change (−ΔSmagmax) and adiabatic temperature change (ΔTadmax) under external magnetic field. It is found that FeCl2, FeBr2, and RuCl2 have intrinsically sizable −ΔSmagmax, ΔTadmax, and high thermal conductivity near room temperature, demonstrating superior comprehensive refrigeration performance in comparison with other 2D magnets. It is revealed that strong nearest-neighbor ferromagnetic exchange interaction plays a decisive role in −ΔSmagmax, and the high lattice thermal conductivities of FeCl2 and RuCl2 are attributed to the longer phonon lifetime and larger group velocity of low-frequency acoustic branch. Moreover, moderate strain and carriers doping are able to effectively regulate Curie temperature and magnetocrystalline anisotropy energy and correspondingly enhance −ΔSmagmax. The present work provides important insights for the exploration of 2D magnets for magnetocaloric refrigeration near room temperature.

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Predicting large comprehensive refrigeration performance of plastic crystals by compositing carbon architectures for room temperature application

Cited by 5 publications

References 69 publications

Landau theory of barocaloric plastic crystals

Landau theory of barocaloric plastic crystals

Colossal barocaloric effect of plastic crystals imbedded in silicon frame near room temperature: Molecular dynamics simulation

Large magnetocaloric refrigeration performance near room temperature in monolayer transition metal dihalides

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