| 摘要 |
A method for modeling a synthetic crystal structure formed of a first crystal structure and a second crystal structure by representing the first crystal structure using a first coordinate system and the second crystal structure using a second coordinate system, specifying a first atom, a first lattice and a first crystal face of the first crystal structure, the first crystal face including the first atom and the first lattice; specifying a second atom, a second lattice and a second crystal face of the second crystal structure the second crystal face including the second atom and the second lattice; transforming the second crystal structure system represented by the second coordinate system into a second crystal structure represented by the first coordinate system so that an assembling condition is satisfied, the assembling condition being defined as a condition in which the second atom, the second lattice and the crystal face of the second crystal structure are respectively superposed on the first atom, the first lattice and the first crystal face of the first crystal structure; and adding the second crystal structure represented by the first coordinate system to the first crystal structure, so that a synthetic crystal structure formed of the first and second crystal structures represented by the first coordinate system, is obtained. |
