|About this Abstract
||Materials Science & Technology 2011
||MS&T'11 Poster Session
||124 Predicting Grain Boundary Structures and Properties from AB Initio Molecular Dynamics and First-Principles Calculations
||William Yi Wang, H.Z. Fang, S.L. Shang, Y. Wang, S. Mathaudhu, Z.K. Liu
|On-Site Speaker (Planned)
||William Yi Wang
A solid-liquid interface model is developed to predict grain boundary structures through ab initio molecular dynamic calculations. Using the coincidence site lattice model for Cu, the twinning ∑3(1-11) and ∑5(210) grain boundary structures are created and their related energies from our calculations match well with the previous reported results. Additionally, entropy, enthalpy and heat capacity of these grain boundaries are studied in terms of quasiharmonic approach with the vibrational contribution to Helmholtz free energy described by the Debye model. The newly developed approach is used to predict the grain boundary structures with arbitrary orientations.