P-TRANS: A Monte Carlo ray-tracing software to simulate phonon transport in arbitrary nanostructures

P-TRANS is a software to simulate phonon transport in arbitrary nanostructures based on the Boltzmann transport theory. The core part of the software is a Monte Carlo ray-tracing solver that uses the stochastic method to sample phonon transport in various nanostructures. The solver is written in FORTRAN with well-organized modules and utilizing the OpenMP and MPI parallelization to achieve high performance. The software can handle a typical calculation of nanostructures with a feature size of ∼1000 nm on a normal PC within seconds, which is useful when exploring the wide variety of structures, for instance for structural optimization or high-throughput screening in material informatics. The software takes the bulk phonon properties obtained from the first-principles anharmonic lattice dynamics calculations as inputs. The database of bulk phonon properties is available on the software webpage, which currently contains more than 60 materials and will increase in the future. We also provide a graphical user interface to design the nanostructures and to run the simulation for non-expert users. In this paper, we introduce the theoretical background, the technical details and implementation, and the applications of the software.

P-TRANS是一款基于玻尔兹曼输运理论模拟任意纳米结构声子传输的软件。该软件的核心部分是一个蒙特卡洛射线追踪求解器，它采用随机方法采样各种纳米结构中的声子传输。求解器采用FORTRAN语言编写，模块组织结构严谨，并利用OpenMP和MPI并行化技术以实现高性能计算。该软件能够在普通个人计算机上对具有约1000纳米特征尺寸的典型纳米结构进行计算，耗时仅需数秒，这对于探索各种结构极为有用，例如结构优化或材料信息学中的高通量筛选。软件以第一性原理非简谐晶格动力学计算得到的体声子性质作为输入。体声子性质数据库已可在软件网页上获取，目前包含超过60种材料，未来还将继续扩充。此外，我们还为非专业人士提供了图形用户界面，以设计纳米结构并运行模拟。在本论文中，我们介绍了软件的理论背景、技术细节与实现方法，以及其应用领域。