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Deformation twinning evolution from a single crystal is conducted by molecular dynamics simulations, to elucidate a twinned face-centered-cubic alloy in an experiment with hardness up to 100 times as that of single crystals, and with ductility simultaneously. Critical twinning stress of cadmium zinc telluride (CdZnTe or CZT) calculated is 1.38 GPa. All the twin boundaries are along the (11-1) orientation, except the one with the (-111) plane that supports the indentation, interpreting the unidirectional and boundary-free characteristics, confirmed in the experiment. Three twin thicknesses after unloading are 3.2, 3.5, and 16 nm, which is consistent with the experimentally repeated pattern of a lamellar twin with thickness larger than 12.7 nm, followed by one or several twins with thicknesses smaller than 12.7 nm. An inverse triangle of a twin combining with three twins generate a synergistic strengthening effect through the hardening and softening functions, illuminating the ultrahigh hardness demonstrated in the experiment. Twinning takes place in loading, and detwinning occurs in unloading, which expounds the high ductility observed in the experiment.

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