【摘 要】
：
The objective of this lecture is to describe how equilibrium molecular dynamics simulations (with the help of harmonic lattice dynamics calculations)can be
【机 构】
：
DepartmentofMechanicalEngineering,CarnegieMellonUniversity,USA
【出 处】
：
The 2nd International Conference on Phononics and thermal En
论文部分内容阅读
The objective of this lecture is to describe how equilibrium molecular dynamics simulations (with the help of harmonic lattice dynamics calculations)can be used to predict phonon properties using normal mode decomposition.The molecular dynamics and lattice dynamics methods are reviewed and the normal mode decomposition technique is described in detail.The application of normal mode decomposition is demonstrated through case studies on crystalline and disordered phases.
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