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Counterpart Organization: University of Cambridge/University
of London (England)
Supporting National Agency: National Science and Technology
Office |
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| In this project, focusing on the fact that
the properties of materials are deeply related to their internal
structures such as atom arrangements, we theoretically predicted
material structures and properties through computer simulations
from the perspective of computational material science based
on the fundamental theory on materials. In addition, we set
our goals on the clarification of the proper route to yield
novel materials and creation of novel substances along with
carrying out experimental work at an atomic/molecular level. |
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| This research brought various results including;
the establishment of the method for predicting atom arrangement
in Ni-based super-ally; understanding of the mechanism of
reinforcing ultra-strength ferric fibers; establishment of
the method for relative transformation simulation under complicated
environment where stress and temperature change simultaneously;
defining the mechanism of the molecular beam epitaxy (MBE)
crystal line growth in term of Ga, As, Si and Ge; and the
success of analysis of RHEED strength. |
