Comparison of molecular dynamics methods and interatomic potentials for calculating the thermal conductivity of silicon

Adaptive Green-Kubo estimates of transport coefficients from molecular dynamics based on robust error analysis

(2012) Reese E. Jones et al.   JOURNAL OF CHEMICAL PHYSICS

Force-matching-based parameterization of the Stillinger-Weber potential for thermal conduction in silicon

(2012) Yongjin Lee et al.   PHYSICAL REVIEW B

Molecular dynamics simulations for the prediction of thermal conductivity of bulk silicon and silicon nanowires: Influence of interatomic potentials and boundary conditions

(2011) Carolina Abs da Cruz et al.   JOURNAL OF APPLIED PHYSICS

Thermal Conductivity Calculation with the Molecular Dynamics Direct Method II: Improving the Computational Efficiency

(2011) P. C. Howell   Journal of Computational and Theoretical Nanoscience

Thermal Conductivity Calculation with the Molecular Dynamics Direct Method I: More Robust Simulations of Solid Materials

(2011) P. C. Howell   Journal of Computational and Theoretical Nanoscience

Thermal conductivity of ionic systems from equilibrium molecular dynamics

(2011) Mathieu Salanne et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Effects of cutoff functions of Tersoff potentials on molecular dynamics simulations of thermal transport

(2011) X W Zhou et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Heat transport in silicon from first-principles calculations

(2011) Keivan Esfarjani et al.   PHYSICAL REVIEW B

Thermal conductivity of A-site doped pyrochlore oxides studied by molecular-dynamics simulation

(2010) Patrick K. Schelling   COMPUTATIONAL MATERIALS SCIENCE

Effect of film thickness on the thermal resistance of confined semiconductor thin films

(2010) E. S. Landry et al.   JOURNAL OF APPLIED PHYSICS

Evaluation of heat current formulations for equilibrium molecular dynamics calculations of thermal conductivity

(2010) Alejandro Guajardo-Cuéllar et al.   JOURNAL OF CHEMICAL PHYSICS

The role of straining and morphology in thermal conductivity of a set of Si–Ge superlattices and biomimetic Si–Ge nanocomposites

(2010) Vikas Samvedi et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Anomalous heat conduction behavior in thin finite-size silicon nanowires

(2010) Xueming Yang et al.   NANOTECHNOLOGY

Predicting phonon dispersion relations and lifetimes from the spectral energy density

(2010) John A. Thomas et al.   PHYSICAL REVIEW B

Size effects in molecular dynamics thermal conductivity predictions

(2010) D. P. Sellan et al.   PHYSICAL REVIEW B

Thermal Conductivity of Periclase (MgO) from First Principles

(2010) Stephen Stackhouse et al.   PHYSICAL REVIEW LETTERS

How to improve the accuracy of equilibrium molecular dynamics for computation of thermal conductivity?

(2010) Jie Chen et al.   PHYSICS LETTERS A

Theoretical Methods for Calculating the Lattice Thermal Conductivity of Minerals

(2010) S. Stackhouse et al.   Reviews in Mineralogy & Geochemistry

Thermal conductivity of ZnTe investigated by molecular dynamics

(2009) Hanfu Wang et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Calculations of the thermal conductivities of ionic materials by simulation with polarizable interaction potentials

(2009) Norikazu Ohtori et al.   JOURNAL OF CHEMICAL PHYSICS

A homogeneous nonequilibrium molecular dynamics method for calculating thermal conductivity with a three-body potential

(2009) Kranthi K. Mandadapu et al.   JOURNAL OF CHEMICAL PHYSICS

Thermal Properties for Bulk Silicon Based on the Determination of Relaxation Times Using Molecular Dynamics

(2009) Javier V. Goicochea et al.   JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME

Thermal Transport in Off-Stoichiometric Uranium Dioxide by Atomic Level Simulation

(2009) Taku Watanabe et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Effect of interfacial species mixing on phonon transport in semiconductor superlattices

(2009) E. S. Landry et al.   PHYSICAL REVIEW B

Towards more accurate molecular dynamics calculation of thermal conductivity: Case study of GaN bulk crystals

(2009) X. W. Zhou et al.   PHYSICAL REVIEW B

Thermal boundary resistance predictions from molecular dynamics simulations and theoretical calculations

(2009) E. S. Landry et al.   PHYSICAL REVIEW B

Predicting phonon properties and thermal conductivity from anharmonic lattice dynamics calculations and molecular dynamics simulations

(2009) J. E. Turney et al.   PHYSICAL REVIEW B

Assessing the applicability of quantum corrections to classical thermal conductivity predictions

(2009) J. E. Turney et al.   PHYSICAL REVIEW B

Ab initiotheory of the lattice thermal conductivity in diamond

(2009) A. Ward et al.   PHYSICAL REVIEW B

Impact of Impurities on the Thermal Conductivity of Semiconductor Nanostructures: First-Principles Theory

(2009) T. M. Gibbons et al.   PHYSICAL REVIEW LETTERS

Thermal Conductivity of MgO Periclase from Equilibrium First Principles Molecular Dynamics

(2009) Nico de Koker   PHYSICAL REVIEW LETTERS

Thermal resistivity of Si–Ge alloys by molecular-dynamics simulation

(2008) Ashton Skye et al.   JOURNAL OF APPLIED PHYSICS

Hierarchical Coexistence of Universality and Diversity Controls Robustness and Multi-Functionality in Protein Materials

(2008) Theodor Ackbarow et al.   Journal of Computational and Theoretical Nanoscience

Simulations of nanoscale thermal conduction

(2008) Pekka Heino   MICROSYSTEM TECHNOLOGIES-MICRO-AND NANOSYSTEMS-INFORMATION STORAGE AND PROCESSING SYSTEMS

Complex superlattice unit cell designs for reduced thermal conductivity

(2008) E. S. Landry et al.   PHYSICAL REVIEW B

Ab initioand molecular dynamics predictions for electron and phonon transport in bismuth telluride

(2008) Bao-Ling Huang et al.   PHYSICAL REVIEW B

Ultralow Thermal Conductivity of Isotope-Doped Silicon Nanowires

(2007) Nuo Yang et al.   NANO LETTERS