The Bi-III phase was previously reported to be of P4/n symmetry with 10 atoms in a unit cell.[2] Recent experiments have confirmed that Bi-III possesses an incommensurate structure with a body-centered-tetragonal (bct) “host” and a bct “guest” component[3] . In addition, it was ...
Extrapolating to even thicker films, FenGeTe2 with n = 9 and an effective thickness of 14 Å yields a TC = 1006 K, which is comparable to the TC = 1043 K for pure Fe solid of bcc phase15 (see Supplementary Fig. 13). To provide a more general view of the ...
During the process of rapid cooling from the β-phase field, when a composition-dependent temperature (known as the martensitie start or Ms temperature) is crossed, the bcc β-phase commences to transform spontaneously by the martensitic mode to the martensite phase αm whose structure may be ...
We apply the constant- pressure Parrinello–Rahman dynamics that allows the volume and the shape of the cell to vary with time23. The new predicted phase diagram is shown schematically in Fig. 1. In the simulations, we prepare a BCC-SI phase at 200 GPa and 2,200 K as our initial ...
This bcc ice phase is polarized ferroelectric ice VIII, as determined by its lattice constant of 3.19 ± 0.17 Å and oxygen–oxygen (O–O) radial distribution function (RDF)43,44. However, Saitta et al.45 showed from ab initio MD simulation that the threshold strength of electric...
including the formation of a body-centred-cubic (bcc) ice phase at 77 K. This bcc ice phase is polarized ferroelectric ice VIII, as determined by its lattice constant of 3.19 ± 0.17 Å and oxygen–oxygen (O–O) radial distribution function (RDF)43,44. However, Saitta et al...
Extrapolating to even thicker films, FenGeTe2 with n = 9 and an effective thickness of 14 Å yields a TC = 1006 K, which is comparable to the TC = 1043 K for pure Fe solid of bcc phase15 (see Supplementary Fig. 13). To provide a more general view of the composition and ...
We used sc unit cells of 1.9446 and 1.8652 Å; the dimensions of bcc unit cells with the same volume as the sc ones are 2.45 and 2.35 Å, respectively, which corresponds to ∼200 and 360 GPa. We carried out 𝑁𝑉𝑇NVT simulations using the Nosé–Hoover thermostat with a time...
In fact, tabulations are provided for elementary sub-lattices, where atoms are placed only at cell corners (SC), faces centers (FC), and edge centers (EC). All of the cubic lattices (FCC, BCC, ECC, etc.) are decomposed into these sub-lattice types. The lattice dependent con- stants ...