Stacking disorder in metastable NiSn4

C. Schimpf, P. Kalanke, Shunli Shang, Zi-kui Liu, A. Leineweber

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The atomic structure of NiSn4 intermetallic forming at ambient temperature in different types of Sn/Ni diffusion couples was investigated by powder X-ray diffraction. The recorded diffraction patterns show narrow Bragg reflections as well as characteristic broad diffraction bands indicative of stacking disorder in the crystal structure of NiSn4. The crystal structure consists of NiSn4 layers with square-antiprismatic coordination of Ni by Sn. The stacking of these layers is irregular (faulted) by being an intermediate between the pseudotetragonal PtSn4- (space group Aeaa) and the tetragonal β-IrSn4-type (space group I41/acd) ideal structures. Thereby, the shape of the diffraction bands reveals that the stacking more closely corresponds to β-IrSn4- than to the PtSn4-type. The obtained lattice parameters are: a(β-IrSn4) = a(PtSn4) = b(PtSn4) = (6.248 ± 0.001) Å and 2c(PtSn4) = c(β-IrSn4) = (23.001 ± 0.004) Å. Pronounced stacking corresponding to a PtPb4-type structure discussed in the literature is not present in NiSn4 on the basis of the diffraction data. The latter finding is compatible with density functional theory (DFT) based first-principles calculations, indicating a higher energy for PtPb4-type NiSn4 as compared to PtSn4- and β-IrSn4-type NiSn4.

Original languageEnglish (US)
Pages (from-to)324-333
Number of pages10
JournalMaterials and Design
Volume109
DOIs
StatePublished - Nov 5 2016

Fingerprint

Diffraction
Crystal structure
X ray powder diffraction
Diffraction patterns
Lattice constants
Intermetallics
Density functional theory
Temperature

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

Schimpf, C. ; Kalanke, P. ; Shang, Shunli ; Liu, Zi-kui ; Leineweber, A. / Stacking disorder in metastable NiSn4. In: Materials and Design. 2016 ; Vol. 109. pp. 324-333.
@article{0e84d00d359f4ba9a00674999a070744,
title = "Stacking disorder in metastable NiSn4",
abstract = "The atomic structure of NiSn4 intermetallic forming at ambient temperature in different types of Sn/Ni diffusion couples was investigated by powder X-ray diffraction. The recorded diffraction patterns show narrow Bragg reflections as well as characteristic broad diffraction bands indicative of stacking disorder in the crystal structure of NiSn4. The crystal structure consists of NiSn4 layers with square-antiprismatic coordination of Ni by Sn. The stacking of these layers is irregular (faulted) by being an intermediate between the pseudotetragonal PtSn4- (space group Aeaa) and the tetragonal β-IrSn4-type (space group I41/acd) ideal structures. Thereby, the shape of the diffraction bands reveals that the stacking more closely corresponds to β-IrSn4- than to the PtSn4-type. The obtained lattice parameters are: a(β-IrSn4) = a(PtSn4) = b(PtSn4) = (6.248 ± 0.001) {\AA} and 2c(PtSn4) = c(β-IrSn4) = (23.001 ± 0.004) {\AA}. Pronounced stacking corresponding to a PtPb4-type structure discussed in the literature is not present in NiSn4 on the basis of the diffraction data. The latter finding is compatible with density functional theory (DFT) based first-principles calculations, indicating a higher energy for PtPb4-type NiSn4 as compared to PtSn4- and β-IrSn4-type NiSn4.",
author = "C. Schimpf and P. Kalanke and Shunli Shang and Zi-kui Liu and A. Leineweber",
year = "2016",
month = "11",
day = "5",
doi = "10.1016/j.matdes.2016.07.002",
language = "English (US)",
volume = "109",
pages = "324--333",
journal = "Materials and Design",
issn = "0261-3069",
publisher = "Elsevier BV",

}

Stacking disorder in metastable NiSn4. / Schimpf, C.; Kalanke, P.; Shang, Shunli; Liu, Zi-kui; Leineweber, A.

In: Materials and Design, Vol. 109, 05.11.2016, p. 324-333.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Stacking disorder in metastable NiSn4

AU - Schimpf, C.

AU - Kalanke, P.

AU - Shang, Shunli

AU - Liu, Zi-kui

AU - Leineweber, A.

PY - 2016/11/5

Y1 - 2016/11/5

N2 - The atomic structure of NiSn4 intermetallic forming at ambient temperature in different types of Sn/Ni diffusion couples was investigated by powder X-ray diffraction. The recorded diffraction patterns show narrow Bragg reflections as well as characteristic broad diffraction bands indicative of stacking disorder in the crystal structure of NiSn4. The crystal structure consists of NiSn4 layers with square-antiprismatic coordination of Ni by Sn. The stacking of these layers is irregular (faulted) by being an intermediate between the pseudotetragonal PtSn4- (space group Aeaa) and the tetragonal β-IrSn4-type (space group I41/acd) ideal structures. Thereby, the shape of the diffraction bands reveals that the stacking more closely corresponds to β-IrSn4- than to the PtSn4-type. The obtained lattice parameters are: a(β-IrSn4) = a(PtSn4) = b(PtSn4) = (6.248 ± 0.001) Å and 2c(PtSn4) = c(β-IrSn4) = (23.001 ± 0.004) Å. Pronounced stacking corresponding to a PtPb4-type structure discussed in the literature is not present in NiSn4 on the basis of the diffraction data. The latter finding is compatible with density functional theory (DFT) based first-principles calculations, indicating a higher energy for PtPb4-type NiSn4 as compared to PtSn4- and β-IrSn4-type NiSn4.

AB - The atomic structure of NiSn4 intermetallic forming at ambient temperature in different types of Sn/Ni diffusion couples was investigated by powder X-ray diffraction. The recorded diffraction patterns show narrow Bragg reflections as well as characteristic broad diffraction bands indicative of stacking disorder in the crystal structure of NiSn4. The crystal structure consists of NiSn4 layers with square-antiprismatic coordination of Ni by Sn. The stacking of these layers is irregular (faulted) by being an intermediate between the pseudotetragonal PtSn4- (space group Aeaa) and the tetragonal β-IrSn4-type (space group I41/acd) ideal structures. Thereby, the shape of the diffraction bands reveals that the stacking more closely corresponds to β-IrSn4- than to the PtSn4-type. The obtained lattice parameters are: a(β-IrSn4) = a(PtSn4) = b(PtSn4) = (6.248 ± 0.001) Å and 2c(PtSn4) = c(β-IrSn4) = (23.001 ± 0.004) Å. Pronounced stacking corresponding to a PtPb4-type structure discussed in the literature is not present in NiSn4 on the basis of the diffraction data. The latter finding is compatible with density functional theory (DFT) based first-principles calculations, indicating a higher energy for PtPb4-type NiSn4 as compared to PtSn4- and β-IrSn4-type NiSn4.

UR - http://www.scopus.com/inward/record.url?scp=84989912231&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84989912231&partnerID=8YFLogxK

U2 - 10.1016/j.matdes.2016.07.002

DO - 10.1016/j.matdes.2016.07.002

M3 - Article

VL - 109

SP - 324

EP - 333

JO - Materials and Design

JF - Materials and Design

SN - 0261-3069

ER -