The Structure of a Metastable Au–Sn Phase Determined by Convergent Beam Electron Diffraction

Midgley, Paul A.; Sleight, ME; Vincent, R.

doi:10.1006/jssc.1996.0216

Cited by 14 publications

(13 citation statements)

References 4 publications

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“…In particular, the D f E calculated using USPP-LDA for Ni 3 Sn(ht) (cF16) and Ni 3 Sn(lt) (hP8) agree well with the corresponding calorimetric D f H 298.15 [53,54] values. The enthalpy of formation of Ni 3 Sn 2 (lt) (oP20) reported by Predel and Ruge [47] could not be reproduced in a later investigation. [54] In the direct-reaction calorimetry experiment, Vassilev et al [54] noted an incomplete reaction; thus, their D f H 298:15 value should be considered as approximate.…”

Section: B Phase Stability and Cohesive Properties Of Ni-sn Intermetmentioning

confidence: 74%

“…An in-situ study of the Au/Sn thin-film reaction has shown that the formation of tP10-AuSn 4 precedes that of oC20-AuSn 4 . [47] However, such a formation sequence is yet to be established in the Ni-Sn system. Nevertheless, our computational results warrant the additional structural characterization of solid phases at Ni 20 Sn 80 .…”

Section: A Phase Stability Of Ni-sn Intermetallicsmentioning

confidence: 98%

“…Nevertheless, our computational results warrant the additional structural characterization of solid phases at Ni 20 Sn 80 . Midgley et al [47] have proposed a possible mechanism of transformation from a tP10 to a oC20 structure. It involves a shift of one Sn layer by a 1/2-unit cell, with respect to the other Sn layer in the tP10 structure, leading to a small orthorhombic distortion and a concurrent doubling of the c-axis lattice parameter.…”

Section: A Phase Stability Of Ni-sn Intermetallicsmentioning

confidence: 99%

“…We have considered several virtual phases that are ordered structures based on simple lattices, such as (1) bcc-based ordered structures (B2 and DO 3 ), (2) fcc-based ordered structures (L1 2 , DO 22 , DO 23 , and L1 0 ), and (3) hcp-based ordered structures (B19, DO 19 , and DO a ). A tetragonal phase tP10-NiSn 4 , which is prototypical of the tP10-AuSn 4 observed in the Au/Sn thin-film reaction, [47] is also considered as virtual.…”

Section: A Crystal Chemistrymentioning

confidence: 99%

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First-Principles Calculation of Phase Stability and Cohesive Properties of Ni-Sn Intermetallics

Ghosh

2008

Metall Mater Trans A

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The cohesive properties of Ni-Sn intermetallics (stable, metastable, and virtual), hitherto unexplored by density-functional theory (DFT) methods, are reported. Specifically, the total energies and cohesive properties of Ni, Sn, and 27 Ni-Sn intermetallics are calculated from firstprinciples, using ultrasoft pseudopotentials (USPP) and both local-density approximation (LDA) and generalized-gradient approximation (GGA) for the exchange-correlation functional. Among the intermetallics considered, the ground-state structures are consistent with experimental observations; however, not all of them are registered in the equilibrium-phase diagram. An important result of this systematic study, using both USPP-LDA and USPP-GGA, is that oC20-NiSn 4 is predicted to be the ground-state structure. Only recently, this phase has been observed as a product of the interfacial reaction in Ni/Sn diffusion couples. In addition, we find that the thermodynamic stability of a tetragonal phase, tP10-NiSn4, is very similar to that of oC20-NiSn 4 . The elastic stability of both tP10-NiSn 4 and oC20-NiSn 4 is confirmed by calculating their single-crystal elastic constants. The calorimetric data for the enthalpy of formation of stable intermetallics show an agreement that is better for those calculated with USPP-LDA than those calculated with USPP-GGA. In general, the experimental lattice parameters of stable and metastable phases are found to lie between those calculated using USPP-LDA and those calculated using USPP-GGA; however, in several cases, the values calculated using USPP-GGA agree to within 1 pct of the experimental data. The Ni 3 Sn 2 (ht) Ð Ni 3 Sn 2 (lt) transformation is discussed in terms of supergroup-subgroup relations. The bonding between the Ni and the Sn is discussed based on the analyses of the density of states (DOS) and the charge densities.

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Section: B Phase Stability and Cohesive Properties Of Ni-sn Intermetmentioning

confidence: 74%

Section: A Phase Stability Of Ni-sn Intermetallicsmentioning

confidence: 98%

Section: A Phase Stability Of Ni-sn Intermetallicsmentioning

confidence: 99%

Section: A Crystal Chemistrymentioning

confidence: 99%

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First-Principles Calculation of Phase Stability and Cohesive Properties of Ni-Sn Intermetallics

Ghosh

2008

Metall Mater Trans A

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“…Comparing our method with the CBED approach of Zuo & Spence (1991), Tsuda & Tanaka (1995) and Midgley et al . (1996), several differences do occur.…”

Section: Discussionmentioning

confidence: 99%

Accurate structure determinations of very small (4–20 nm) areas, using refinement of dynamic electron diffraction data

Zandbergen

Jansen

1998

Journal of Microscopy

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It is shown that accurate structure refinements are possible from electron diffraction data obtained using areas 4–20 nm in diameter and 4–20 nm thick. To obtain accurate atomic positions it is essential to take the dynamic diffraction fully into account, for which new software was developed. Examples (La3Ni2B2N3, Ba2Ca3Cu5O10+δ and Ce5Cu19P12) are given of the structure refinements of known and unknown structures with R‐values in the range 2–6%. The procedure reported in this paper opens the way to structure determination of particles in many materials of industrial and scientific interest which cannot be solved by conventional structure determination (e.g. because of small size, heavily twinned materials or small fractions in polyphase materials).

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Precession Electron Diffraction

Eggeman¹,

Midgley²

2012

Advances in Imaging and Electron Physics

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The Structure of a Metastable Au–Sn Phase Determined by Convergent Beam Electron Diffraction

Cited by 14 publications

References 4 publications

First-Principles Calculation of Phase Stability and Cohesive Properties of Ni-Sn Intermetallics

First-Principles Calculation of Phase Stability and Cohesive Properties of Ni-Sn Intermetallics

Accurate structure determinations of very small (4–20 nm) areas, using refinement of dynamic electron diffraction data

Precession Electron Diffraction

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