Crystal structure of modulated martensite and crystallographic correlations between martensite variants of Ni₅₀Mn₃₈Sn₁₂ alloy

A comprehensive study on the crystal structure, the microstructure and the crystallographic features of the martensite in an Ni₅₀Mn₃₈Sn₁₂ alloy has been conducted in the present work. The results show that the martensite possesses a 4O modulated structure. The martensite is organized into broad plates in the original austenite grain. The plates contain irregularly shaped colonies with two characteristic microstructural patterns: a classical lamellar pattern and a herringbone pattern. Crystallographic analyses by scanning electron microscopy/electron backscatter diffraction demonstrate that in each colony there are four orientation variants (A, B, C and D) and they form three types of twins (type I, type II and compound twin). The interfaces between corresponding variants are coincident with their twinning plane K₁. The interface planes of the compound twin pairs A&D and B&C can have one or two different orientations, which leads to the two microstructural patterns. The corresponding variants in neighboring colonies within one broad plate (intra-plate colonies) possess close orientations, but the type I and the type II twin relationships are interchanged. The variants in neighboring colonies situated in adjacent plates (inter-plate colonies) are type I or type II twin related but with some angular deviations. The plate interface is defined by the {221} plane of the variant pair with largest thickness. The results of the present work provide comprehensive microstructural and crystallographic information on modulated martensite in NiMnSn alloys that is useful for the understanding of their specific functionalities and helpful for further investigation on property optimization of these materials.

Computing details

(I)

Crystal data

Mn1.52Ni2Sn0.48	V = 211.61 Å^3
Orthorhombic, Pmma	Z = 4
a = 8.6068 Å	Riga Ku SmartLab radiation, λ = 1.5418 Å
b = 5.6226 Å	T = 293 K
c = 4.3728 Å	black

Data collection

Radiation source: 9 KW rotating anode	Scan method: step
Graphite monochromater	2θmin = 20°, 2θmax = 120°, 2θstep = 0.02°
Data collection mode: reflection

Refinement

Rp = 0.116	0 restraints
Rwp = 0.157	0 constraints
Rexp = 0.044	Weighting scheme based on measured s.u.'s
R(F) = 0.074	(Δ/σ)max = 2.709
5001 data points	Background function: 18 Legendre polynoms
Profile function: Pseudo-Voigt	Preferred orientation correction: March & Dollase
35 parameters

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Ni1	0	0.2564	0.5	0.0005*
Ni2	0.25	0.7534	0.0872	0.0006*
Mn1	0	0	0	0.0002*
Mn2	0.25	0.5	0.5853	0.0005*
Sn1	0	0.5	0	0.0006*	.48
Sn2	0.25	0	0.5742	0.0001*	.48
Mn3	0	0.5	0	0.0006*	.52
Mn4	0.25	0	0.5742	0.0001*	.52

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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