声子:用于声子传输建模的Python接口

IF 10 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Materials Today Physics Pub Date : 2025-01-01 DOI:10.1016/j.mtphys.2024.101630
Xin Qian , Guanda Quan , Te-Huan Liu , Ronggui Yang
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引用次数: 0

摘要

API声子是一个Python软件包,用于预测载热声子的输运动力学。使用Python强大的语法,这个包在不同的包之间提供模块和函数接口,用于原子模拟,晶格动力学和声子-声子相互作用计算,包括LAMMPS, Quippy, Phonopy和ShengBTE。API声子实现了复杂的声子计算,包括(1)从任意原子间势中提取谐波和非谐波力常数,这些力常数可以用作解玻尔兹曼输运方程的输入;(2)利用Kubo线性响应理论预测热导率,该理论同时捕获准粒子输运和带间相干输运;(3)利用基于模式分辨声子性质的格林函数方法建立超快泵-探针热响应模型,用于研究弹道、流体力学和扩散输运动力学。该软件包提供了一个灵活、易于使用和广泛的平台,可以通过Python编程对声子输运物理进行建模。
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API phonons: Python interfaces for phonon transport modeling
API Phonons is a Python software package to predict the transport dynamics of heat-carrying phonons. Using the powerful syntax of Python, this package provides modules and functions interfacing between different packages for atomistic simulations, lattice dynamics, and phonon-phonon interaction calculations including LAMMPS, Quippy, Phonopy, and ShengBTE. API Phonons enabled complex phonon calculations, including (1) extracting harmonic and anharmonic force constants from arbitrary interatomic potentials, which can be used as inputs for solving Boltzmann transport equations; (2) predicting thermal conductivity using Kubo's linear response theory, which captures both quasiparticle transport and inter-band coherent transport; and (3) modeling of ultrafast pump-probe thermal responses using a Green's function approach based on mode-resolved phonon properties for studying ballistic, hydrodynamic, and diffusive transport dynamics. The package provides a flexible, easy-to-use, and extensive platform for modeling phonon transport physics through Python programming.
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来源期刊
Materials Today Physics
Materials Today Physics Materials Science-General Materials Science
CiteScore
14.00
自引率
7.80%
发文量
284
审稿时长
15 days
期刊介绍: Materials Today Physics is a multi-disciplinary journal focused on the physics of materials, encompassing both the physical properties and materials synthesis. Operating at the interface of physics and materials science, this journal covers one of the largest and most dynamic fields within physical science. The forefront research in materials physics is driving advancements in new materials, uncovering new physics, and fostering novel applications at an unprecedented pace.
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