Pricm 2013
DOI: 10.1002/9781118792148.ch349
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Full‐Potential KKR Calculations for Lattice Distortion of Impurities in Fe‐Based Dilute Alloys, Based on the Generalized‐Gradient Approximation

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Cited by 2 publications
(3 citation statements)
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“…Before closing this section, we discuss the convergence of the present calculations. We have already found that the present results for the displacement of the 1st-NN atoms agree with the calculation results obtained by redetermining all the potentials in the 405-atom cluster, including up to the 16th-NN atoms [11].…”
Section: Lattice Distortion Of 1st-nn and 2nd-nn Host Atoms Around Thsupporting
confidence: 89%
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“…Before closing this section, we discuss the convergence of the present calculations. We have already found that the present results for the displacement of the 1st-NN atoms agree with the calculation results obtained by redetermining all the potentials in the 405-atom cluster, including up to the 16th-NN atoms [11].…”
Section: Lattice Distortion Of 1st-nn and 2nd-nn Host Atoms Around Thsupporting
confidence: 89%
“…In Sect.4, we summarize the main result of the present paper. The calculated results for the interaction energies between two impurities in Al will be published in the subsequent paper [11].…”
Section: Introductionmentioning
confidence: 99%
“…It is noted that the HF forces are dominant on the 1st-NN's and become weaker on the more distant neighbors, although the oscillating behavior due to the screening effect by the 4sp electrons in Fe (transition-metal) is very complicated, differently from the oscillating behavior of impurities in Al (simple metal). 27,28) Thus, in the present study, we treat only the lattice distortion up to the 2nd-shell around the single impurities. We also find that the HF forces on the 5th-NN ð1; 1; 1Þ, being located on the line of the impurity ð0; 0; 0Þ to the 1st NN ð0:5; 0:5; 0:5Þ, become slight stronger for I = Cr ³ Zn.…”
Section: Calculated Results For Lattice Distortion Of Singlementioning
confidence: 99%