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铁道科学与工程学报

JOURNAL OF RAILWAY SCIENCE AND ENGINEERING

Vol. 11    No. 2    April 2001

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Elastic constants of Al and TiN calculated by ab initio method
ZHANG Ming(张 铭)1, SHEN Jiang(申 江)2, HE Jia-wen(何家文)1

1. State Key Laboratory for Mechanical Behavior of Materials,
Xi′an Jiaotong University, Xi′an 710049, P.R.China;
2. Institute of the Applied Physics, University of
Science and Technology Beijing, Beijing 100083, P.R.China

Abstract:The elastic constants of Al single crystal were calculated by ab initio method for calibration. Three deformation directions were selected in order to obtain the different constants of  c11, c12 and c44. The cohesion energy curves of the three deformation directions were calculated. The results of the second order partial differential at the equilibrium point of the cohesion energy curve provide the elastic constants of the Al single crystal. The changes of crystal symmetry and lattice can lead to the deviations of the calculated cohesion energy curves and the accurate elastic constants can not be obtained, but when the correction is taken into calculation, the calculated results are very close to the literature data. It is very difficult to obtain the elastic constants of thin films by experiment and the data from the handbook are scattered in a large scale. However, the elastic constants calculated by this method can be served as a standard. Though the errors of TiN elastic constants calculated by this method are a little higher than that for Al, the results are acceptable.

 

Key words: Al; TiN; elastic constant; ab initomethod

ISSN 1672-7029
CN 43-1423/U

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