Journal
ACTA MATERIALIA
Volume 58, Issue 4, Pages 1117-1151Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2009.10.049
Keywords
Atomistic modeling; Interatomic potentials; First-principles methods; Molecular dynamics; Interfaces
Funding
- US Department of Energy [DE-FG02-01ER45871, DE-FG02-06ER46282, ONR N00014-05-1-0504]
- NASA [NNX08AC07A]
- NSF [CMMI-0728069]
- MRSEC [DMR-0520020]
- AFOSR [FA9550-08-1-0325]
- U.S. Department of Energy (DOE) [DE-FG02-01ER45871] Funding Source: U.S. Department of Energy (DOE)
- Directorate For Engineering
- Div Of Civil, Mechanical, & Manufact Inn [0728069] Funding Source: National Science Foundation
- NASA [NNX08AC07A, 103429] Funding Source: Federal RePORTER
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Atomic-level modeling of materials provides fundamental insights into phase stability, structure and properties of crystalline defects, and to physical mechanisms of many processes ranging from atomic diffusion to interface migration. This knowledge often serves as a guide for the development of mesoscopic and macroscopic continuum models, with input parameters provided by atomistic models. This paper gives an overview of the most recent developments in the area of atomistic modeling with emphasis on interfaces and their impact on microstructure and properties of materials. Modern computer simulation methodologies are discussed and illustrated by several applications related to thermodynamic, kinetic and mechanical properties of materials. Existing challenges and future research directions in this field are outlined. (C) 2009 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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