The austenite/ɛ martensite interface: A first-principles investigation of the fcc Fe(1 1 1)/hcp Fe(0 0 0 1) system

► First-principles calculation of paramagnetic iron surfaces and interfaces. ► Zero-temperature interfacial energy of non-magnetic fcc Fe(1 1 1)/hcp Fe(0 0 0 1) converges to a negative value. ► Dominant chemical bonding at iron interface as determined from electronic structure analysis.