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Title: Atomistic to continuum modeling of solidification microstructures

We summarize recent advances in modeling of solidification microstructures using computational methods that bridge atomistic to continuum scales. We first discuss progress in atomistic modeling of equilibrium and non-equilibrium solid–liquid interface properties influencing microstructure formation, as well as interface coalescence phenomena influencing the late stages of solidification. The latter is relevant in the context of hot tearing reviewed in the article by M. Rappaz in this issue. We then discuss progress to model microstructures on a continuum scale using phase-field methods. We focus on selected examples in which modeling of 3D cellular and dendritic microstructures has been directly linked to experimental observations. Finally, we discuss a recently introduced coarse-grained dendritic needle network approach to simulate the formation of well-developed dendritic microstructures. The approach reliably bridges the well-separated scales traditionally simulated by phase-field and grain structure models, hence opening new avenues for quantitative modeling of complex intra- and inter-grain dynamical interactions on a grain scale.
 [1] ;  [2]
  1. Northeastern Univ., Boston, MA (United States)
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Report Number(s):
Journal ID: ISSN 1359-0286; PII: S1359028615300061; TRN: US1600508
Grant/Contract Number:
FG02-07ER46400; AC52-06NA25396; DEFG02-07ER46400
Accepted Manuscript
Journal Name:
Current Opinion in Solid State and Materials Science
Additional Journal Information:
Journal Name: Current Opinion in Solid State and Materials Science; Journal ID: ISSN 1359-0286
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING; multiscale solidification modeling; atomistics; interface pattern; grain structure
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1253212