Abstract AICON (Ab Initio Conductivities) is a program written in Python for computing lattice thermal conductivity of crystalline bulk materials using the modified Debye–Callaway model. Building upon the traditional Debye–Callaway theory, the modified model obtains the lattice thermal conductivity by averaging the contributions from acoustic and optical branches based on their specific heat. The only inputs of this program are the phonon spectrum, phonon velocity and Gruneisen parameter, all of which can be calculated using third-party ab initio packages, making the method fully parameter-free. This leads to a fast and accurate evaluation and enables high-throughput calculations of lattice thermal conductivity even in large and complex systems. In addition, this program calculates the specific heat and phonon relaxation times for different scattering processes, which will be beneficial for understanding the phonon transfer behavior. Program summary Program Title: AICON Program Files doi: http://dx.doi.org/10.17632/s9b8y8t92c.1 Licensing provisions: GNU General public license 3 Programming language: Python3 External routines/libraries: Numpy, Scipy, spglib, pymatgen Nature of problem: The calculation of lattice thermal conductivity from first principles with an anharmonic approximation requires a large number of calculations to construct the third-order force constants matrix, which could be prohibitively long time. Solution method: Modified Debye–Callaway model, where only the phonon spectrum, phonon velocity and Gruneisen parameter are needed. The acoustic branch and optic branch are both considered to obtain the final lattice thermal conductivity.

中文翻译：

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mDCThermalC：快速准确计算导热系数的程序

摘要 AICON（Ab Initio Conductivity）是一个用 Python 编写的程序，用于使用修改后的 Debye-Callaway 模型计算晶体散装材料的晶格热导率。基于传统的 Debye-Callaway 理论，修改后的模型通过基于声学和光学分支的比热平均贡献来获得晶格热导率。该程序的唯一输入是声子谱、声子速度和 Gruneisen 参数，所有这些都可以使用第三方 ab initio 包计算，使该方法完全无参数。这导致了快速和准确的评估，即使在大型复杂系统中也能进行晶格热导率的高通量计算。此外，该程序计算了不同散射过程的比热和声子弛豫时间，这将有助于理解声子传递行为。程序摘要 程序名称：AICON 程序文件 doi：http://dx.doi.org/10.17632/s9b8y8t92c.1 许可条款：GNU 通用公共许可证 3 编程语言：Python3 外部例程/库：Numpy、Scipy、spglib、pymatgen Nature问题：从第一性原理用非调和近似计算晶格热导率需要大量计算来构建三阶力常数矩阵，这可能会非常长。求解方法：修改Debye-Callaway模型，只需要声子谱、声子速度和Gruneisen参数。