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THERMACOND,a code to compute lattice thermal conductivity from harmonic and anharmonic force constants
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作者 Safoura Nayeb Sadeghi Sangyeop Lee Keivan Esfarjani 《npj Computational Materials》 2025年第1期3304-3315,共12页
THERMACOND is an open-source software for ab initio calculations of phonon thermal transport in crystalline bulk materials.It optimizes computational efficiency by leveraging the crystal symmetry to solve the lineariz... THERMACOND is an open-source software for ab initio calculations of phonon thermal transport in crystalline bulk materials.It optimizes computational efficiency by leveraging the crystal symmetry to solve the linearized phonon Boltzmann transport equation(LPBTE)over the irreducible wedge of the Brillouin zone(IBZ).Brillouin zone integrations of δ functions are handled using the thetrahedron method.The code is written in Fortran 90,parallelized using MPI to manage the computational costs associated with large k-point meshes,and is distributed under the GNU public license GPLv3.Here we provide an overview of the program structure and present results for three examples:Germanium(Ge),Germanium Selenide(GeSe),and diamond. 展开更多
关键词 crystalline bulk materialsit thermacond ab initio calculations linearized phonon boltzmann transport equation crystalline bulk materials phonon thermal transport optimizes computational efficiency linearized phonon boltzmann transport equation lpbte
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