Lattice Instability during Solid-Solid Structural Transformations under a General Applied Stress Tensor: Example of Si I → Si II with Metallization
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The Department of Aerospace Engineering seeks to instruct the design, analysis, testing, and operation of vehicles which operate in air, water, or space, including studies of aerodynamics, structure mechanics, propulsion, and the like.
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The Department of Aerospace Engineering was organized as the Department of Aeronautical Engineering in 1942. Its name was changed to the Department of Aerospace Engineering in 1961. In 1990, the department absorbed the Department of Engineering Science and Mechanics and became the Department of Aerospace Engineering and Engineering Mechanics. In 2003 the name was changed back to the Department of Aerospace Engineering.
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1942-present
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- Department of Aerospace Engineering and Engineering Mechanics (1990-2003)
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- College of Engineering (parent college)
- Department of Engineering Science and Mechanics (merged with, 1990)
Ames National Laboratory is a government-owned, contractor-operated national laboratory of the U.S. Department of Energy (DOE), operated by and located on the campus of Iowa State University in Ames, Iowa.
For more than 70 years, the Ames National Laboratory has successfully partnered with Iowa State University, and is unique among the 17 DOE laboratories in that it is physically located on the campus of a major research university. Many of the scientists and administrators at the Laboratory also hold faculty positions at the University and the Laboratory has access to both undergraduate and graduate student talent.
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Abstract
The density functional theory was employed to study the stress-strain behavior and elastic instabilities during the solid-solid phase transformation (PT) when subjected to a general stress tensor, as exemplified for semiconducting Si I and metallic Si II, where metallization precedes the PT, so stressed Si I can be a metal. The hydrostatic PT occurs at 76 GPa, while under uniaxial loading it is 11 GPa (3.7 GPa mean pressure), 21 times lower. The Si I → Si II PT is described by a critical value of the phase-field’s modified transformation work, and the PT criterion has only two parameters given six independent stress elements. Our findings reveal novel, more practical synthesis routes for new or known high-pressure phases under predictable nonhydrostatic loading, where competition of instabilities can serve for phase selection rather than free energy minima used for equilibrium processing.
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This article is published as Zarkevich, Nikolai A., Hao Chen, Valery I. Levitas, and Duane D. Johnson. "Lattice Instability during Solid-Solid Structural Transformations under a General Applied Stress Tensor: Example of Si I→ Si II with Metallization." Physical Review Letters 121, no. 16 (2018): 165701. DOI: 10.1103/PhysRevLett.121.165701. Posted with permission.