Continuum and Atomistic Modeling of the Mixed Straight Dislocation

2010 ◽  
Vol 8 (3) ◽  
pp. 331-342 ◽  
Author(s):  
Pawel Dluzewski ◽  
Toby D. Young ◽  
George P. Dimitrakopulos ◽  
Philomela Komninou
Keyword(s):  
Atomistic Modeling ◽  
Straight Dislocation

Halogens molecular modifications with high pressure: the case of iodine

2021 ◽  
Author(s):  
Jingming Shi ◽  
Emiliano Fonda ◽  
Silvana Botti ◽  
Miguel A. L. Marques ◽  
Toru Shinmei ◽  
...  
Keyword(s):  
High Pressure ◽  
Absorption Spectroscopy ◽  
Diatomic Molecules ◽  
Giant Planets ◽  
Atomistic Modeling ◽  
X Ray ◽  
X Ray Absorption

Metallization and dissociation are key transformations in diatomic molecules at high densities particularly significant for modeling giant planets. Using X-ray absorption spectroscopy and atomistic modeling, we demonstrate that in halogens,...

A Perspective on Modeling Materials in Extreme Environments: Oxidation of Ultrahigh-Temperature Ceramics

MRS Bulletin ◽  
2006 ◽  
Vol 31 (5) ◽  
pp. 410-418 ◽  
Author(s):  
Angelo Bongiorno ◽  
Clemens J. Först ◽  
Rajiv K. Kalia ◽  
Ju Li ◽  
Jochen Marschall ◽  
...  
Keyword(s):  
Modeling And Simulation ◽  
Atomistic Simulation ◽  
Extreme Environments ◽  
Protective Layer ◽  
Ceramic Composites ◽  
Atomistic Modeling ◽  
Temperature Oxidation ◽  
Simulation Techniques ◽  
Oxidation Resistant ◽  
Ultrahigh Temperature

AbstractThe broader context of this discussion, based on a workshop where materials technologists and computational scientists engaged in a dialogue, is an awareness that modeling and simulation techniques and computational capabilities may have matured sufficiently to provide heretofore unavailable insights into the complex microstructural evolution of materials in extreme environments.As an example, this article examines the study of ultrahigh-temperature oxidation-resistant ceramics, through the combination of atomistic simulation and selected experiments.We describe a strategy to investigate oxygen transport through a multi-oxide scale—the protective layer of ultrahigh-temperature ceramic composites ZrB2-SiC and HfB2-SiC—by combining first-principles and atomistic modeling and simulation with selected experiments.

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