of element b was introduced into the hollowed area. Al- The relaxations were performed for 20 ps under
though various atomic compositions can be considered, the constant tensile stress xx = yy = zz = 0.1 MPa and
¯ ¯ ¯
we used the fcc structure made of element b for simplic- constant temperature T = 300 K. The loading simulations
ity. The crystal orientation of the particle was set to be were then performed by stretching cell length Ly at strain
the {111}-plane in x = y and the < 110 >-direction to x = y rate ˙yy under constant stress xx = zz = 0.1 MPa. Here,
¯ ¯