Molecular Dynamics Modeling of the Effect of Nanotwins on the Superelasticity of Single-Crystalline NiTi Alloys

Table 1

Comparison of calculated and experimental physical constants for the B2 phase.

Property		2NN MEAM potential	Experiments	Literature potential [22]	DFT simulations
Elastic constants (GPa)	C11	143	162 [23]	206	138 [24]
	C12	128	129 [23]	136	169 [24]
	C44	80	35 [23]	47	40 [24]
	Bulk modulus, B	133	140 [23]	159	159 [24]
Cohesive energy (eV)		−5.05	−4.95 [25]	−5.022	−4.99 [26]
Lattice constant (Å)		2.999	3.01 [25]	3.008	2.96 [26]