Phonon dispersions in random alloys: a method based on special quasi-random structure force constants |
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Authors: | Wang Yi Zacherl Chelsey L Shang Shunli Chen Long-Qing Liu Zi-Kui |
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Institution: | Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, USA. |
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Abstract: | In an attempt to obtain reliable first-principles phonon dispersions of random alloys, we have developed a method to calculate the dynamical matrix, with respect to the wavevector space of the ideal lattice, by averaging over the force constants of a special quasi-random structure. Without additional approximations beyond standard density functional theory, the present scheme takes into account the local atomic position relaxations, the composition disorder, and the force constant disorder in a random alloy. Numerical results are presented for disordered Cu(3)Au, FePd, and NiPd and good agreement between the calculations and the inelastic neutron scattering data is observed. |
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