Abstract
We use the embedded-atom potential of Johnson to compute the length-distribution functions for a large number of fcc binary metallic alloys. From these distributions, we extract the mean lengths of the nearest-neighbor bonds, which compare well with recent extended x-ray-absorption fine-structure (EXAFS) experiments in NixAu1-x. In other cases, where EXAFS results are not available, we compare our results with the mean lattice parameter as determined by diffraction experiments. While the embedded-atom potential is accurate for some alloys (e.g., Ni-Au), we show that for alloys containing Pt, a simple central-force model is superior. The embedded-atom potential of Johnson predicts an unexpected contraction of the Au-Au distance in Ag-rich Au-Ag alloys. We point out that an important characteristic of any alloy potential is its ability to get the single and double defects correct.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 2015-2022 |
| Number of pages | 8 |
| Journal | Physical Review B |
| Volume | 45 |
| Issue number | 5 |
| DOIs | |
| State | Published - 1992 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Condensed Matter Physics
Cite this
Length distributions in metallic alloys. / Mousseau, Normand; Thorpe, Michael.
In: Physical Review B, Vol. 45, No. 5, 1992, p. 2015-2022.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Length distributions in metallic alloys
AU - Mousseau, Normand
AU - Thorpe, Michael
PY - 1992
Y1 - 1992
N2 - We use the embedded-atom potential of Johnson to compute the length-distribution functions for a large number of fcc binary metallic alloys. From these distributions, we extract the mean lengths of the nearest-neighbor bonds, which compare well with recent extended x-ray-absorption fine-structure (EXAFS) experiments in NixAu1-x. In other cases, where EXAFS results are not available, we compare our results with the mean lattice parameter as determined by diffraction experiments. While the embedded-atom potential is accurate for some alloys (e.g., Ni-Au), we show that for alloys containing Pt, a simple central-force model is superior. The embedded-atom potential of Johnson predicts an unexpected contraction of the Au-Au distance in Ag-rich Au-Ag alloys. We point out that an important characteristic of any alloy potential is its ability to get the single and double defects correct.
AB - We use the embedded-atom potential of Johnson to compute the length-distribution functions for a large number of fcc binary metallic alloys. From these distributions, we extract the mean lengths of the nearest-neighbor bonds, which compare well with recent extended x-ray-absorption fine-structure (EXAFS) experiments in NixAu1-x. In other cases, where EXAFS results are not available, we compare our results with the mean lattice parameter as determined by diffraction experiments. While the embedded-atom potential is accurate for some alloys (e.g., Ni-Au), we show that for alloys containing Pt, a simple central-force model is superior. The embedded-atom potential of Johnson predicts an unexpected contraction of the Au-Au distance in Ag-rich Au-Ag alloys. We point out that an important characteristic of any alloy potential is its ability to get the single and double defects correct.
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U2 - 10.1103/PhysRevB.45.2015
DO - 10.1103/PhysRevB.45.2015
M3 - Article
AN - SCOPUS:0001120465
VL - 45
SP - 2015
EP - 2022
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 0163-1829
IS - 5
ER -