Experimental evidence for pressure-induced first order transition in cerium nitride from B1 to B10 structure type

TL;DR

This study provides experimental evidence that cerium nitride undergoes a pressure-induced first-order transition from a B1 to a B10 structure around 65 GPa, confirming recent theoretical predictions and clarifying previous conflicting reports.

Contribution

The paper experimentally confirms the B1 to B10 phase transition in CeN under high pressure, aligning with recent DFT studies and refuting earlier claims of a B2 phase.

Findings

CeN transitions from B1 to B10 structure at ~65 GPa.

The B10 phase is stable and distinct from the B2 phase.

DFT calculations suggest an L10 structure is energetically favored at higher pressures.

Abstract

The crystal structure of CeN was investigated up to pressures of 82 GPa, using diamond anvil cell powder X-ray diffraction in two experiments with He and Si-oil as the pressure transmitting media. In contrast to previous reports, we do not observe the B2 (CsCl type) structure at high pressure. Instead, the structural phase transition, starting at 65 GPa, from the ambient rock salt B1 structure results in a distorted CsCl-like B10 structure, irrespective of the pressure medium. Our result unambiguously confirms two recent density functional theory (DFT) studies predicting the B10 phase to be stable at these pressures, rather than the B2 (CsCl type) phase previously reported. The B10 structure appears to approach the B2 structure as pressure is increased further, but DFT calculations indicate that an L1 0 structure (AuCu type) is energetically favored.