4.6 Article

Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X = Cl, Br, I)

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Physics, Condensed Matter

Improving the accuracy of the neuroevolution machine learning potential for multi-component systems

Zheyong Fan

Summary: This paper presents an improved descriptor for multi-component systems, in which different radial functions are multiplied by optimized factors during the training process. The results show that this approach significantly improves regression accuracy without increasing computational cost in MD simulations.

JOURNAL OF PHYSICS-CONDENSED MATTER (2022)

Article Multidisciplinary Sciences

Efficient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy

Joakim Brorsson et al.

Summary: High-order force constant expansions, combined with GPU-accelerated molecular dynamics simulations, provide an accurate, transferable, and efficient approach for sampling the dynamical properties of materials.

ADVANCED THEORY AND SIMULATIONS (2022)

Article Chemistry, Physical

GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations

Zheyong Fan et al.

Summary: We present the latest advancements in machine-learned potentials based on the neuroevolution potential framework and their implementation in the open-source package GPUMD. The accuracy of the models is improved by enhancing the radial and angular descriptors, and their efficient implementation in graphics processing units is described. Comparisons with state-of-the-art MLPs demonstrate the superior accuracy and computational efficiency of the NEP approach. Additionally, an active-learning scheme based on the latent space of a pre-trained NEP model is proposed, and three Python packages are introduced for integrating GPUMD into Python workflows.

JOURNAL OF CHEMICAL PHYSICS (2022)

Article Materials Science, Multidisciplinary

Role of alloying in the phonon and thermal transport of SnS-SnSe across the phase transition?

Niuchang Ouyang et al.

Summary: Through atomic-level investigations, we have discovered the phonon and thermal transport properties of strongly anharmonic alloy-based thermoelectric materials and revealed the correlation between the decreased thermal conductivity of SnS0.75Se0.25 and randomization of Se atoms.

MATERIALS TODAY PHYSICS (2022)

Article Materials Science, Multidisciplinary

Thermal conductivity of group-III phosphides: The special case of GaP

Bonny Dongre et al.

Summary: In this study, we calculate and analyze the lattice thermal conductivity of cubic group-III phosphides. We find that there is a significant disagreement in the literature values for GaP, which can be attributed to the incomplete consideration of long-range interactions and four-phonon scattering. By taking these factors into account, we obtain a calculated thermal conductivity that is in good agreement with the experimental value, highlighting the importance of convergence tests in the calculation process.

PHYSICAL REVIEW B (2022)

Article Materials Science, Multidisciplinary

Critical phonon frequency renormalization and dual phonon coexistence in layered Ruddlesden-Popper inorganic perovskites

Zezhu Zeng et al.

Summary: By studying the lattice dynamics and thermal conductivity in perovskites, we discovered that Cs2PbI2Cl2 and Cs2SnI2Cl2 samples have extremely low thermal conductivities. The phonon frequency renormalization of the octahedral rotational soft modes in Cs2PbI2Cl2 plays a crucial role in the thermal transport properties. We also observed similar phonon behaviors in other layered inorganic perovskites.

PHYSICAL REVIEW B (2022)

Article Materials Science, Multidisciplinary

Evidence of fifth- and higher-order phonon scattering entropy of zone-center optical phonons

Xiaolong Yang et al.

Summary: This paper examines the importance of higher than fourth-order anharmonicity in the linewidth of zone-center optical phonons. By calculating the phonon linewidths in a series of compounds, the study shows that the phonon scattering entropy converges well at the eighth order, with the fifth- and higher-order phonon scattering entropy accounting for approximately 37% of the fourth-order scattering entropy at high temperatures and increasing with temperature.

PHYSICAL REVIEW B (2022)

Article Materials Science, Multidisciplinary

Ultralow and glass-like lattice thermal conductivity in crystalline BaAg2Te2: Strong fourth-order anharmonicity and crucial diffusive thermal transport

Zezhu Zeng et al.

Summary: The study investigates the thermal transport mechanisms of the high-performance thermoelectric material BaAg2Te2, revealing the crucial role of strong four-phonon processes in determining the ultralow thermal conductivity. The breakdown of conventional Peierls-Boltzmann theory and the dominance of diffusive thermal transport in BaAg2Te2 are demonstrated, shedding light on the nearly temperature-independent nature of its kappa.

MATERIALS TODAY PHYSICS (2021)

Article Physics, Multidisciplinary

Ultrahigh Thermal Conductivity of θ-Phase Tantalum Nitride

Ashis Kundu et al.

Summary: This study provides new insights into heat conduction in semimetallic solids, revealing that semimetallic theta-phase tantalum nitride (theta-TaN) has an ultrahigh thermal conductivity. Phonons are found to be the main heat carriers, and the high thermal conductivity relies on a combination of factors.

PHYSICAL REVIEW LETTERS (2021)

Article Materials Science, Multidisciplinary

Revisiting phonon transport in perovskite SrTiO3: Anharmonic phonon renormalization and four-phonon scattering

Qi Wang et al.

Summary: By constructing an accurate potential function with machine learning, the study investigates the roles of anharmonic phonon renormalization and four-phonon scattering in the thermal transport of cubic SrTiO3. The findings suggest that four-phonon scattering plays a significant role in suppressing phonon transport in the material.

PHYSICAL REVIEW B (2021)

Article Materials Science, Multidisciplinary

Neuroevolution machine learning potentials: Combining high accuracy and low cost in atomistic simulations and application to heat transport

Zheyong Fan et al.

Summary: In this research, a neuroevolution-potential framework for generating neural network-based machine-learning potentials trained with an evolutionary strategy is developed. The atomic environment descriptor is constructed using Chebyshev and Legendre polynomials. The NEP method, implemented in GPUMD package, achieves high computational speed and provides per-atom heat current information.

PHYSICAL REVIEW B (2021)

Article Materials Science, Multidisciplinary

Nonperturbative phonon scatterings and the two-channel thermal transport in Tl3VSe4

Zezhu Zeng et al.

Summary: This study investigates nonperturbative phonon scattering in strongly anharmonic materials, using Tl3VSe4 as an example. Comparisons between perturbation theory (PT) and molecular dynamics (MD) calculations show significant differences in phonon linewidths. Theoretical phonon linewidths underestimate scatterings, with a crucial coherence contribution to total thermal conductivity at high temperatures.

PHYSICAL REVIEW B (2021)

Article Physics, Multidisciplinary

Microscopic Mechanisms of Glasslike Lattice Thermal Transport in Cubic Cu12Sb4S13 Tetrahedrites

Yi Xia et al.

PHYSICAL REVIEW LETTERS (2020)

Article Physics, Multidisciplinary

Unified theory of thermal transport in crystals and glasses

Michele Simoncelli et al.

NATURE PHYSICS (2019)

Article Multidisciplinary Sciences

Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach

Leyla Isaeva et al.

NATURE COMMUNICATIONS (2019)

Article Multidisciplinary Sciences

The Hiphive Package for the Extraction of High-Order Force Constants by Machine Learning

Fredrik Eriksson et al.

ADVANCED THEORY AND SIMULATIONS (2019)

Article Materials Science, Multidisciplinary

Comparison of the Green-Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity

B. Dongre et al.

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2017)

Article Computer Science, Interdisciplinary Applications

DynaPhoPy: A code for extracting phonon quasiparticles from molecular dynamics simulations

Abel Carreras et al.

COMPUTER PHYSICS COMMUNICATIONS (2017)

Article Materials Science, Multidisciplinary

Four-phonon scattering significantly reduces intrinsic thermal conductivity of solids

Tianli Feng et al.

PHYSICAL REVIEW B (2017)

Article Materials Science, Multidisciplinary

Anharmonicity and atomic distribution of SnTe and PbTe thermoelectrics

C. W. Li et al.

PHYSICAL REVIEW B (2014)

Article Materials Science, Multidisciplinary

Temperature dependent effective potential method for accurate free energy calculations of solids

Olle Hellman et al.

PHYSICAL REVIEW B (2013)

Article Materials Science, Multidisciplinary

Phonon-phonon interactions in transition metals

Laurent Chaput et al.

PHYSICAL REVIEW B (2011)

Article Materials Science, Multidisciplinary

Lattice dynamics of anharmonic solids from first principles

O. Hellman et al.

PHYSICAL REVIEW B (2011)

Article Physics, Multidisciplinary

Restoring the density-gradient expansion for exchange in solids and surfaces

John P. Perdew et al.

PHYSICAL REVIEW LETTERS (2008)

Article Physics, Applied

Thermal and electrical properties of crystalline silver bromide

Kashif Kamran et al.

JOURNAL OF PHYSICS D-APPLIED PHYSICS (2007)

Article Physics, Applied

Thermophysical properties of AgCl in the temperature range 77-300 K

A Maqsood et al.

JOURNAL OF PHYSICS D-APPLIED PHYSICS (2004)

Article Biochemistry & Molecular Biology

Molecular dynamics simulations

T Hansson et al.

CURRENT OPINION IN STRUCTURAL BIOLOGY (2002)