Simulating Interface Growth and Defect Generation in CZT – Simulation State of the Art and Known Gaps

Technical Report · Thu Nov 01 00:00:00 EDT 2012

DOI:https://doi.org/10.2172/1118122· OSTI ID:1118122

Henager, Charles H. ^[1]; Gao, Fei ^[1]; Hu, Shenyang Y. ^[1]; Lin, Guang ^[1]; Bylaska, Eric J. ^[1]; Zabaras, Nicholas ^[2]

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1. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
2. Cornell Univ., Ithaca, NY (United States)

This one-year, study topic project will survey and investigate the known state-of-the-art of modeling and simulation methods suitable for performing fine-scale, fully 3-D modeling, of the growth of CZT crystals at the melt-solid interface, and correlating physical growth and post-growth conditions with generation and incorporation of defects into the solid CZT crystal. In the course of this study, this project will also identify the critical gaps in our knowledge of modeling and simulation techniques in terms of what would be needed to be developed in order to perform accurate physical simulations of defect generation in melt-grown CZT. The transformational nature of this study will be, for the first time, an investigation of modeling and simulation methods for describing microstructural evolution during crystal growth and the identification of the critical gaps in our knowledge of such methods, which is recognized as having tremendous scientific impacts for future model developments in a wide variety of materials science areas.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1118122
• Report Number(s): PNNL-22055; 400904120
• Country of Publication: United States
• Language: English

Related Subjects

97 MATHEMATICS AND COMPUTING
Modeling and Simulation
CZT
Solidification
Crystal Growth
Review