화학공학소재연구정보센터
Chemical Physics Letters, Vol.449, No.1-3, 96-100, 2007
First-principles investigation on the elastic, magnetic and electronic properties of MFe3N (M = Fe, Ru, Os)
The elastic, magnetic and electronic properties of MFe3N (M = Fe, Ru, Os) are investigated via first-principles calculations. The calculated results are in agreement with the experimental and other theoretical data. The high ratios of bulk modulus to shear modulus 2.7, 2.0, and 1.8 for gamma'-Fe4N, RuFe3N, and OsFe3N, respectively, indicate that they have good ductility. gamma'-Fe4N possesses the largest B/C-44 (3.41) ratio, which suggests that it is much prone to shearing. The net magnetic moment per formula unit decreases from 9.90 for gamma'-Fe4N, 7.66 for RuFe3N, to 6.80 mu(B) for OsFe3N. (c) 2007 Elsevier B.V. All rights reserved.