Atomic displacements in bcc dilute alloys |
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Authors: | Hitesh Sharma S Prakash |
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Institution: | (1) Department of Applied Science, Rayat and Bhara Institute of Engineering and Bio-Technology, Sahauran, Mohali, 140 104, India;(2) Department of Physics, Panjab University, Chandigarh, 160 014, India |
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Abstract: | We present here a systematic investigation of the atomic displacements in bcc transition metal (TM) dilute alloys. We have
calculated the atomic displacements in bcc (V, Cr, Fe, Nb, Mo, Ta and W) transition metals (TMs) due to 3d, 4d and 5d TMs
at the substitutional site using the Kanzaki lattice static method. Wills and Harrison interatomic potential is used to calculate
the atomic force constants, the dynamical matrix and the impurity-induced forces. We have thoroughly investigated the atomic
displacements using impurities from 3d, 4d and 5d series in the same host metal and the same impurity in different hosts.
We have observed a systematic pattern in the atomic displacements for Cr-, Fe-, Nb-, Mo-, Ta-and W-based dilute alloys. The
atomic displacements are found to increase with increase in the number of d electrons for all alloys considered except for
V dilute alloys. The 3d impurities are found to be more easily dissolved in the 3d host metals than 4d or 5d TMs whereas 4d
and 5d impurities show more solubility in 4d and 5d TMs. In general, the relaxation energy calculation suggests that impurities
may be easily solvable in 5d TM hosts when compared to 3d or 4d TMs.
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Keywords: | Atomic displacements crystal defects crystalline solids |
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