1 research outputs found
Novel Boron-rich Phosphides with High Hardness, Large Strain, and Magnetism
Boron-rich compounds have attracted much attention due
to their
interesting structures and excellent properties. Here, we performed
an extensive study on the different B–P stoichiometries under
pressure by combining a particle swarm optimization method with first-principles
calculations. At 1 atm, BP and B6P are thermodynamically
stable, while other stoichiometries are metastable. Under pressure,
BP and B6P remain stable relative to constituent pure solids
up to 80 GPa, while other stoichiometries become unstable at relatively
low pressures. A new Cmca B6P is predicted
with the lowest energy at 1 atm and shows higher shear strain than
the R3Ì…m structure, which
is known to be more resistant to brittle fracture than B4C. Moreover, the predicted Pm B8P is
a magnetic semiconductor with a magnetic moment of 1 μB. All these boron-rich phosphides are hard materials. The present
results enrich the B–P phase diagram and promote extensive
research on their excellent properties