## Compressibility and structural stability of CeN from experiment and theory. The B1–B2 transition

Publication: Research - peer-review › Journal article – Annual report year: 2012

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**Compressibility and structural stability of CeN from experiment and theory. The B1–B2 transition.** / Staun Olsen, J. ; Jørgensen, J.-E.; Gerward, L.; Vaitheeswaran, G.; Kanchana, V.; Svane, A.

Publication: Research - peer-review › Journal article – Annual report year: 2012

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*Journal of Alloys and Compounds*, vol 533, pp. 29-32., 10.1016/j.jallcom.2012.04.018

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*Journal of Alloys and Compounds*,

*533*, 29-32. 10.1016/j.jallcom.2012.04.018

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*Journal of Alloys and Compounds*. 2012, 533. 29-32. Available: 10.1016/j.jallcom.2012.04.018

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TY - JOUR

T1 - Compressibility and structural stability of CeN from experiment and theory. The B1–B2 transition

A1 - Staun Olsen,J.

A1 - Jørgensen,J.-E.

A1 - Gerward,L.

A1 - Vaitheeswaran,G.

A1 - Kanchana,V.

A1 - Svane,A.

AU - Staun Olsen,J.

AU - Jørgensen,J.-E.

AU - Gerward,L.

AU - Vaitheeswaran,G.

AU - Kanchana,V.

AU - Svane,A.

PB - Elsevier BV

PY - 2012

Y1 - 2012

N2 - The high-pressure structural stability of CeN is investigated by experiment and theory. Experiments are carried out by energy-dispersive X-ray diffraction and synchrotron radiation, using a diamond anvil cell, to a maximum pressure of 77GPa. The experimental results are in remarkably good agreement with ab initio calculations using the full-potential linear muffin-tin orbital method within the generalized gradient approximation (GGA). The experimental zero pressure bulk modulus is B0=156(3)GPa, the pressure derivative being constrained to B0′=4.00. The corresponding calculated data are B0=158.1GPa and B0′=3.3. We report here the first experimental observation of the transformation of CeN from the ambient B1 type crystal structure to the B2 type. The onset of the transition is in the range 65–70GPa, and the relative volume change at the transition is ΔV/V=−10.9(3)%. These data compare well with the calculated transition pressure Ptr=68GPa and ΔV/V=−10.8%. Experimentally, the transition is found to be rather sluggish.

AB - The high-pressure structural stability of CeN is investigated by experiment and theory. Experiments are carried out by energy-dispersive X-ray diffraction and synchrotron radiation, using a diamond anvil cell, to a maximum pressure of 77GPa. The experimental results are in remarkably good agreement with ab initio calculations using the full-potential linear muffin-tin orbital method within the generalized gradient approximation (GGA). The experimental zero pressure bulk modulus is B0=156(3)GPa, the pressure derivative being constrained to B0′=4.00. The corresponding calculated data are B0=158.1GPa and B0′=3.3. We report here the first experimental observation of the transformation of CeN from the ambient B1 type crystal structure to the B2 type. The onset of the transition is in the range 65–70GPa, and the relative volume change at the transition is ΔV/V=−10.9(3)%. These data compare well with the calculated transition pressure Ptr=68GPa and ΔV/V=−10.8%. Experimentally, the transition is found to be rather sluggish.

KW - Cerium nitride

KW - High-pressure X-ray diffraction

KW - Synchrotron radiation

KW - Density functional theory

KW - Bulk modulus

KW - B1–B2 transition

U2 - 10.1016/j.jallcom.2012.04.018

DO - 10.1016/j.jallcom.2012.04.018

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

SN - 0925-8388

VL - 533

SP - 29

EP - 32

ER -