48 research outputs found
Universal phase transitions of B1 structured stoichiometric transition-metal carbides
The high-pressure phase transitions of B1-structured stoichiometric
transition metal carbides (TMCs, TM=Ti, Zr, Hf, V, Nb, and Ta) were
systematically investigated using ab initio calculations. These carbides
underwent universal phase transitions along two novel phase-transition routes,
namely, B1\rightarrowdistorted TlI (TlI')\rightarrowTlI and/or
B1\rightarrowdistorted TiB (TiB')\rightarrowTiB, when subjected to pressures.
The two routes can coexist possibly because of the tiny enthalpy differences
between the new phases under corresponding pressures. Four new phases result
from atomic slips of the B1-structured parent phases under pressure. After
completely releasing the pressure, taking TiC as a representative of TMCs, only
its new TlI'-type phase is mechanically and dynamically stable, and may be
recovered.Comment: [email protected]