Sagatov, Nursultan; Gavryushkin, Pavel N.; Inerbaevac, Talgat M.; Litasov, Konstantin D.
(The Royal Society of Chemistry, 2019)
We carried out ab initio calculations on the crystal structure prediction and determination of P–T diagrams within the quasi-harmonic approximation for Fe7N3 and Fe7C3. Two new isostructural phases Fe7N3-C2/m and Fe7C3-C2/m ...