Journal
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
Volume 23, Issue 5, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0965-0393/23/5/055003
Keywords
semi-empirical potentials; molecular dynamics simulation; stacking fault energy
Funding
- Department of Energy, Office of Basic Energy Sciences [DE-AC02-07CH11358]
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Starting from a semi-empirical potential designed for Cu, we have developed a series of potentials that provide essentially constant values of all significant (calculated) materials properties except for the intrinsic stacking fault energy, which varies over a range that encompasses the lowest and highest values observed in nature. These potentials were employed in molecular dynamics (MD) simulations to investigate how stacking fault energy affects the mechanical behavior of nanotwinned face-centered cubic (FCC) materials. The results indicate that properties such as yield strength and microstructural stability do not vary systematically with stacking fault energy, but rather fall into two distinct regimes corresponding to 'low' and 'high' stacking fault energies.
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