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Title: Ensemble Sampling vs. Time Sampling in Molecular Dynamics Simulations of Thermal Conductivity

Journal Article · · Journal of Applied Physics
DOI:https://doi.org/10.1063/1.4906957· OSTI ID:1185896
 [1];  [2];  [1]
  1. Georgia Inst. of Technology, Atlanta, GA (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Here, we compare time averaging and ensemble averaging as two different methods for phase space sampling in molecular dynamics (MD) calculations of thermal conductivity. For the comparison, we calculate thermal conductivities of solid argon and silicon structures, using equilibrium MD. Moreover, we introduce two different schemes for the ensemble averaging approach and show that both can reduce the total simulation time as compared to time averaging. It is also found that velocity rescaling is an efficient mechanism for phase space exploration. Although our methodology is tested using classical MD, the approaches used for generating independent trajectories may find their greatest utility in computationally expensive simulations such as first principles MD. For such simulations, where each time step is costly, time averaging can require long simulation times because each time step must be evaluated sequentially and therefore phase space averaging is achieved through sequential operations. Conversely, with ensemble averaging, phase space sampling can be achieved through parallel operations, since each trajectory is independent. For this reason, particularly when using massively parallel architectures, ensemble averaging can result in much shorter simulation times (similar to 100-200X), but exhibits similar overall computational effort.

Research Organization:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1185896
Alternate ID(s):
OSTI ID: 1286997
Journal Information:
Journal of Applied Physics, Vol. 117, Issue 04; ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 17 works
Citation information provided by
Web of Science

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Cited By (7)

Phonon Transport at Crystalline Si/Ge Interfaces: The Role of Interfacial Modes of Vibration journal March 2016
Phonon transport at interfaces: Determining the correct modes of vibration journal January 2016
Interface conductance modal analysis of lattice matched InGaAs/InP journal May 2016
Phonon transport at interfaces between different phases of silicon and germanium journal January 2017
Using Green-Kubo modal analysis (GKMA) and interface conductance modal analysis (ICMA) to study phonon transport with molecular dynamics journal February 2019
Interface conductance modal analysis of a crystalline Si-amorphous SiO 2 interface journal April 2019
A formalism for calculating the modal contributions to thermal interface conductance journal September 2015