A Hybrid SN-PN Formulation for Solution of the Boltzmann Transport Equation for Phonons

Author(s):  
Arpit Mittal ◽  
Sandip Mazumder

A generalized form of the Ballistic-Diffusive Equations (BDE) for approximate solution of the Boltzmann Transport Equation (BTE) for phonons is formulated. The formulation presented here is new and general in the sense that, unlike previously published formulations of the BDE, it does not require a priori knowledge of the specific heat capacity of the material. Furthermore, it does not introduce artifacts such as media and ballistic temperatures. As a consequence, the boundary conditions have clear physical meaning. In formulating the BDE, the phonon intensity is split into two components: ballistic and diffusive. The ballistic component is traditionally determined using a viewfactor formulation, while the diffusive component is solved by invoking spherical harmonics expansions. Use of the viewfactor approach for the ballistic component is prohibitive for complex large-scale geometries. Instead, in this work, the ballistic equation is solved using two different established methods that are appropriate for use in complex geometries, namely the discrete ordinates method (DOM), and the control angle discrete ordinates method (CADOM). Results of each method for solving the BDE are compared against benchmark Monte Carlo results, as well as solutions of the BTE using standalone DOM and CADOM for a two-dimensional transient heat conduction problem at various Knudsen numbers. It is found that standalone CADOM (for BTE) and hybrid CADOM-P1 (for BDE) yield the best accuracy. The hybrid CADOM-P1 is found to be the best method in terms of computational efficiency.

2011 ◽  
Vol 133 (9) ◽  
Author(s):  
Arpit Mittal ◽  
Sandip Mazumder

A generalized form of the ballistic-diffusive equations (BDEs) for approximate solution of the Boltzmann Transport equation (BTE) for phonons is formulated. The formulation presented here is new and general in the sense that, unlike previously published formulations of the BDE, it does not require a priori knowledge of the specific heat capacity of the material. Furthermore, it does not introduce artifacts such as media and ballistic temperatures. As a consequence, the boundary conditions have clear physical meaning. In formulating the BDE, the phonon intensity is split into two components: ballistic and diffusive. The ballistic component is traditionally determined using a viewfactor formulation, while the diffusive component is solved by invoking spherical harmonics expansions. Use of the viewfactor approach for the ballistic component is prohibitive for complex large-scale geometries. Instead, in this work, the ballistic equation is solved using two different established methods that are appropriate for use in complex geometries, namely the discrete ordinates method (DOM) and the control angle discrete ordinates method (CADOM). Results of each method for solving the BDE are compared against benchmark Monte Carlo results, as well as solutions of the BTE using standalone DOM and CADOM for two different two-dimensional transient heat conduction problems at various Knudsen numbers. It is found that standalone CADOM (for BTE) and hybrid CADOM-P1 (for BDE) yield the best accuracy. The hybrid CADOM-P1 is found to be the best method in terms of computational efficiency.


Author(s):  
Syed A. Ali ◽  
Gautham Kollu ◽  
Sandip Mazumder ◽  
P. Sadayappan

Non-equilibrium heat conduction, as occurring in modern-day sub-micron semiconductor devices, can be predicted effectively using the Boltzmann Transport Equation (BTE) for phonons. In this article, strategies and algorithms for large-scale parallel computation of the phonon BTE are presented. An unstructured finite volume method for spatial discretization is coupled with the control angle discrete ordinates method for angular discretization. The single-time relaxation approximation is used to treat phonon-phonon scattering. Both dispersion and polarization of the phonons are accounted for. Three different parallelization strategies are explored: (a) band-based, (b) direction-based, and (c) hybrid band/cell-based. Subsequent to validation studies in which silicon thin-film thermal conductivity was successfully predicted, transient simulations of non-equilibrium thermal transport were conducted in a three-dimensional device-like silicon structure, discretized using 604,054 tetrahedral cells. The angular space was discretized using 400 angles, and the spectral space was discretized into 40 spectral intervals (bands). This resulted in ∼9.7×109 unknowns, which are approximately 3 orders of magnitude larger than previously reported computations in this area. Studies showed that direction-based and hybrid band/cell-based parallelization strategies resulted in similar total computational time. However, the parallel efficiency of the hybrid band/cell-based strategy — about 88% — was found to be superior to that of the direction-based strategy, and is recommended as the preferred strategy for even larger scale computations.


2014 ◽  
Vol 86 ◽  
pp. 341-351 ◽  
Author(s):  
Syed Ashraf Ali ◽  
Gautham Kollu ◽  
Sandip Mazumder ◽  
P. Sadayappan ◽  
Arpit Mittal

2021 ◽  
Author(s):  
Praveen Saxena ◽  
Fanish Kumar Gupta ◽  
Anshika Srivastava ◽  
Pankaj Srivastava ◽  
Anshu Saxena

<p>An innovative theoretical approach for deeper understanding of the ultrafast spectroscopy experiments through solution of the Boltzmann transport equation coupled with various nonlinear scattering mechanisms, overcoming the limitations offered by DFT, RT-TDDFT and molecular based methods, is reported. A clear advantage of the real-time approach is that it does not make a priori assumptions about specific scattering, relaxation mechanisms and has capabilities to capture the full real-time carrier’s dynamics, including the superposition of all electron–electron, electron-lattice and electron–phonon scatterings etc. No such method with advances in theoretical treatments to explain ultrafast spectroscopy has been reported previously as per the author’s knowledge.</p>


2021 ◽  
Author(s):  
Praveen Saxena ◽  
Fanish Kumar Gupta ◽  
Anshika Srivastava ◽  
Pankaj Srivastava ◽  
Anshu Saxena

<p>An innovative theoretical approach for deeper understanding of the ultrafast spectroscopy experiments through solution of the Boltzmann transport equation coupled with various nonlinear scattering mechanisms, overcoming the limitations offered by DFT, RT-TDDFT and molecular based methods, is reported. A clear advantage of the real-time approach is that it does not make a priori assumptions about specific scattering, relaxation mechanisms and has capabilities to capture the full real-time carrier’s dynamics, including the superposition of all electron–electron, electron-lattice and electron–phonon scatterings etc. No such method with advances in theoretical treatments to explain ultrafast spectroscopy has been reported previously as per the author’s knowledge.</p>


2015 ◽  
Vol 137 (10) ◽  
Author(s):  
Syed Ashraf Ali ◽  
Sandip Mazumder

In this article, two models for phonon transmission across semiconductor interfaces are investigated and demonstrated in the context of large-scale spatially three-dimensional calculations of the phonon Boltzmann transport equation (BTE). These include two modified forms of the classical diffuse mismatch model (DMM): one, in which dispersion is accounted for and another, in which energy transfer between longitudinal acoustic (LA) and transverse acoustic (TA) phonons is disallowed. As opposed to the vast majority of the previous studies in which the interface is treated in isolation, and the thermal boundary conductance is calculated using closed-form analytical formulations, the present study also considers the interplay between the interface and intrinsic (volumetric) scattering of phonons. This is accomplished by incorporating the interface models into a parallel solver for the full seven-dimensional BTE for phonons. A verification study is conducted in which the thermal boundary resistance of a silicon/germanium interface is compared against the previously reported results of molecular dynamics (MD) calculations. The BTE solutions overpredicted the interfacial resistance, and the reasons for this discrepancy are discussed. It is found that due to the interplay between intrinsic and interface scattering, the interfacial thermal resistance across a Si(hot)/Ge(cold) bilayer is different from that of a Si(cold)/Ge(hot) bilayer. Finally, the phonon BTE is solved for a nanoscale three-dimensional heterostructure, comprised of multiple blocks of silicon and germanium, and the time evolution of the temperature distribution is predicted and compared against predictions using the Fourier law of heat conduction.


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