Density Functional Theory Applying in the Computation to the Properties of Copper Surface

Hong Tao Cheng; Jian Guo Yang; Hong Yuan Fang

doi:10.4028/www.scientific.net/MSF.575-578.612

Paper Titles

The Innovative Production Developments in Sheet Hydroforming
p.589

Research on Simulating of Controlled Rolling and Controlled Cooling Process for Mo Micro-Alloy Steel
p.595

Application Research on Expert System of Incremental In-Plane Bending
p.600

Deformation Pattern of the Large Generator’s Retaining Rings during Hydraulic Bulging Strengthening
p.606

Density Functional Theory Applying in the Computation to the Properties of Copper Surface
p.612

Finite Element Simulation for Evolutions of Profiles during Hot Compression
p.616

Simulation of Internal Stress in Injection Molded Parts
p.622

A Study of the Microstructure and Grain Size at the Welding Heat Affected Zone of a Ferrite Stainless Steel
p.627

Study on Temperature Distribution of Plasma Surface Alloying Furnace
p.633

HomeMaterials Science ForumMaterials Science Forum Vols. 575-578Density Functional Theory Applying in the...

Density Functional Theory Applying in the Computation to the Properties of Copper Surface

Abstract:

The properties of different Cu surface were studied by the pseudo-potentials method based on density function theory. The lattice constant obtained with GGA(Generalized Gradient Approximation) is close to the experimental values than that with LDA(Local Density Approximation), so we adopt the GGA to simulate the cohesive energies and the surface energies of the Cu(100), Cu(110) and Cu(111) surface. The simulated results are shown to be in agreement with the macroscopic validity of the experimental measurements.