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Title: Prediction of B1 to B10 phase transition in LuN under pressure: An ab-initio investigation

Abstract

Ab-initio total energy calculations have been performed in lutetium nitride (LuN) as a function of hydrostatic compression to understand the high pressure behavior of this compound. Our calculations predict a phase transition from ambient rocksalt type structure (B1 phase) to a tetragonal structure (B10 phase) at ~ 240 GPa. The phase transition has been identified as first order in nature with volume discontinuity of ~ 6%. The predicted high pressure phase has been found to be stable up to at least 400 GPa, the maximum pressure up to which calculations have been performed.Further, to substantiate the results of static lattice calculations analysis of lattice dynamic stability of B1 and B10 phase has been carried out at different pressures. Apart from this, we have analyzed the lattice dynamic stability CsCl type (B2) phase around the 240 GPa, the pressure reported for B1 to B2 transition in previous all-electron calculations by Gupta et al. 2013. We find that the B2 structure is lattice dynamically unstable at this pressure and remains unstable up to ~ 400 GPa, ruling out the possibility of B1 to B2 phase transition at least up to ~ 400 GPa. Further, the theoretically determined equation of state has been utilized to derive various physicalmore » quantities such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus of B1 phase at ambient conditions.« less

Authors:
; ; ; ;  [1]
  1. Applied Physics Division, Bhabha Atomic Research Centre, Mumbai, India 400085 (India)
Publication Date:
OSTI Identifier:
22606238
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1731; Journal Issue: 1; Conference: DAE solid state physics symposium 2015, Uttar Pradesh (India), 21-25 Dec 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CESIUM CHLORIDES; COMPRESSION; ELECTRONS; EQUATIONS OF STATE; EQUILIBRIUM; FORECASTING; LUTETIUM COMPOUNDS; LUTETIUM NITRATES; NITROGEN COMPOUNDS; PHASE TRANSFORMATIONS; PRESSURE RANGE GIGA PA; PRESSURE RANGE MEGA PA 10-100

Citation Formats

Sahoo, B. D., E-mail: bdsahoo@barc.gov.in, Mukherjee, D., Joshi, K. D., Kaushik, T. C., and Gupta, Satish C. Prediction of B1 to B10 phase transition in LuN under pressure: An ab-initio investigation. United States: N. p., 2016. Web. doi:10.1063/1.4947623.
Sahoo, B. D., E-mail: bdsahoo@barc.gov.in, Mukherjee, D., Joshi, K. D., Kaushik, T. C., & Gupta, Satish C. Prediction of B1 to B10 phase transition in LuN under pressure: An ab-initio investigation. United States. doi:10.1063/1.4947623.
Sahoo, B. D., E-mail: bdsahoo@barc.gov.in, Mukherjee, D., Joshi, K. D., Kaushik, T. C., and Gupta, Satish C. Mon . "Prediction of B1 to B10 phase transition in LuN under pressure: An ab-initio investigation". United States. doi:10.1063/1.4947623.
@article{osti_22606238,
title = {Prediction of B1 to B10 phase transition in LuN under pressure: An ab-initio investigation},
author = {Sahoo, B. D., E-mail: bdsahoo@barc.gov.in and Mukherjee, D. and Joshi, K. D. and Kaushik, T. C. and Gupta, Satish C.},
abstractNote = {Ab-initio total energy calculations have been performed in lutetium nitride (LuN) as a function of hydrostatic compression to understand the high pressure behavior of this compound. Our calculations predict a phase transition from ambient rocksalt type structure (B1 phase) to a tetragonal structure (B10 phase) at ~ 240 GPa. The phase transition has been identified as first order in nature with volume discontinuity of ~ 6%. The predicted high pressure phase has been found to be stable up to at least 400 GPa, the maximum pressure up to which calculations have been performed.Further, to substantiate the results of static lattice calculations analysis of lattice dynamic stability of B1 and B10 phase has been carried out at different pressures. Apart from this, we have analyzed the lattice dynamic stability CsCl type (B2) phase around the 240 GPa, the pressure reported for B1 to B2 transition in previous all-electron calculations by Gupta et al. 2013. We find that the B2 structure is lattice dynamically unstable at this pressure and remains unstable up to ~ 400 GPa, ruling out the possibility of B1 to B2 phase transition at least up to ~ 400 GPa. Further, the theoretically determined equation of state has been utilized to derive various physical quantities such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus of B1 phase at ambient conditions.},
doi = {10.1063/1.4947623},
journal = {AIP Conference Proceedings},
number = 1,
volume = 1731,
place = {United States},
year = {Mon May 23 00:00:00 EDT 2016},
month = {Mon May 23 00:00:00 EDT 2016}
}