铝的晶格常数,体弹模量及弹性常数分子模拟.docx

Calculation of material latticeconstantandbulk modulusSummary：Aluminum is one of the worlds most used metals, the calculated aluminum lattice constant and bulk modulus can be used to improve the performance of the aluminum consequently make better use of aluminum. In virtue of molecular dynamics simulation software，we can solve the lattice constant . By the derivative of the lattice constant,the bulk modulus can be obtained. The elastic constants of a material display the elasticity and we can usethe software material studio to simulate and get them. The simulation results match the experimental values.Key words:Aluminum,lattice constant,bulk modulus,elastic constant,simulation.Introduction:In materials science, inordertofacilitate analysis about the way in which the crystalparticles are arranged, thebasic unitcanberemovedfromthecrystal latticeasa representative(usually the smallestparallel hexahedron) as a composition unitofdot matrix, calledacell (i.e.solid State Physics originalcellconcept); lattice constant (or so-called latticeconstant) refers to the side lengthoftheunit cell, in other words, the side lengthof each parallelhexahedralcells.Lattice constant is an important basic parameters of crystal structure.Figure A isthebasic formofthelattice constant.Figure ALattice constant isabasic structural parameter，which has a direct relationshipwiththebondings between theatoms，ofthecrystal substance. Itreflects the changes intheinternalcompositionofthecrystalofthe lattice constant, force statechanges, etc.The bulk modulus (K or B) of a substance measures the substances resistance to uniform compression. It is defined as the ratio of the infinitesimal pressure increase to the resulting relative decrease of the volume. Its baseunit is thepascal.Figure B describes the effect of bulk modulus.Figure BThe bulk modulus can be formally defined by the equation:where is pressure, is volume, and denotes thederivative of pressure with respect to volume.Our research object is alum