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The third-order elastic moduli and pressure derivatives of the second-orderelastic constants of novel B2-type AlRE (RE=Y, Pr, Nd, Tb, Dy, Ce)intermetallics are presented from first-principles calculations. The elasticmoduli are obtained from the coefficients of the polynomials from the nonlinearleast-squares fitting of the energy-strain functions. The calculatedsecond-order elastic constants of AlRE intermetallics are consistent with theprevious calculations. To judge that our computational accuracy is reasonable,the calculated third-order constants of Al are compared with the availableexperimental data and other theoretical results and found very good agreement.In comparison with the theory of the linear elasticity, the third-order effectsare very important with the finite strains are lager than approximately 3.5%.Finally, the pressure derivative has been discussed.

solid state communications

The third-order elastic moduli and pressure derivatives for AlRE (RE=Y,  Pr, Nd, Tb, Dy, Ce) intermetallics with B2-structure: A first-principles  study