Ab initio calculations of elastic properties of Ni3Al and TiAl under pressure

• Autorzy: Sot R. , Kurzydłowski K. J.
• Języki publikacji: EN

Abstrakty

EN

The structural parameters and the elastic stiffness coeffcients of Ni3Al and TiAl under a pressure P were computed by the ab initio pseudopotential method with the plane-wave basis set and the generalized gradient approximtion (GGA). The pressure dependence of the elastic constants is an important characteristics for both Ni3Al and TiAl as these materials are frequently subject to varying pressures during processing. The bulk modulus was also calculated. Stress-strain relationships were used to obtain the elastic constants. The results are in good agreement with the available experimental data.

Słowa kluczowe

EN

ab initio calculations; density functional

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2005
• Tom: Vol. 23, No. 3
• Strony: 587--590
• Opis fizyczny: Bibliogr. 6 poz., rys., tab.

Twórcy

autor

Sot R.

• Warsaw University of Technology, Faculty of Materials Science and Engineering, Wołoska 141, 02-507 Warsaw, Poland
• Warsaw University, Interdisciplinary Centre for Mathematical and Computational Modelling (ICM), Pawińskiego 5a, 02-106 Warsaw, Poland

autor

Kurzydłowski K. J.

• Warsaw University of Technology, Faculty of Materials Science and Engineering, Wołoska 141, 02-507 Warsaw, Poland

Bibliografia

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• [2] KARK B.B. I, STIXRUDE L., CLARK S.J., WARREN M.C., ACKLAND G.J., CRAIN J., Am. Mineral., 82 (1997), 51
• [3] WENTZCOVITCH R.M., ROSS N.L., PRIECE G.D., Phys. Earth Planet. Int., 90 (1995), 101.
• [4] ICDD 09-0097, J. Met., 9 (1957), 865.
• [5] SIMMONS G., WANG H., Single Crystal Elastic Constans and Calculated Aggregate Properties: A Handbook, MIT Press, Cambridge, 1971.
• [6] Smithells Metals Reference Book, 6th Ed., E.A. Brandes (Ed.), Butterworths, London, (1983)