Table 1 Lattice constants of B2, B19 and B19′ phases in NiTi (taken from our previous calculation ref15), compared with the experimental data and other ab initio calculations.

From: Martensitic transformation of Ti50(Ni50−xCux) and Ni50(Ti50−xZrx) shape-memory alloys

 

B2

B19

B19′

Our calc.15

Exp.42

Other calc.43,44

Our calc.15

Other calc.43,44

Our calc.15

Exp.45

Other calc.43,44

a(Å)

3.004

3.015

3.009

3.011

2.737

2.776

2.810

2.915

2.898

2.929

2.847

b(Å)

4.248

4.264

4.255

4.258

4.239

4.221

4.189

4.083

4.108

4.048

4.116

c(Å)

4.248

4.264

4.255

4.258

4.637

4.631

4.707

4.649

4.646

4.686

4.672

β(°)

90

90

90

90

90

90

90

98.26

98

97.8

97.78

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