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Initial

# Initial - Building initial configuration Ideal crystals(I...

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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Building initial configuration. Ideal crystals (I) Any crystalline solid can be defined in terms of Bravais lattice , which specifies the periodic array in which the repeated units of the crystal are arranged. Bravais lattice is defined by three primitive vectors . Real crystal structure consists of identical copies of the same physical unit (group of atoms), called basis , located at all the points of a Bravais lattice. Real crystalline structure = Bravais lattice with a basis. The crystal structure is often discussed in terms of its unit cell – a basic building block of the crystal – the space limited by the parallelepiped defined by vectors Example: 2D honeycomb net is a triangular Bravais lattice with a two point basis. ( ) c b a r r r , , ( ) c b a r r r , ,

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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Building initial configuration. Ideal crystals (II) One can also describe a Bravais lattice as a lattice with a basis by choosing a non- primitive conventional unit cell.
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