Thermal properties of Fe23Zr6 intermetallic compound under pressure and temperature: A DFT study

Fe23Zr6 intermetallic phase is formed in SS-15Zr alloy which is a promising material for high level metallic waste immobilization. We have studied thethermodynamic properties, viz., specific heat at constant volume (CV), entropy (S) and vibrational Helmholtz free energy (Fvib) of Fe23Zr6 phase as a...

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Hauptverfasser:	Ali, Kawsar, Arya, A. K.
Format:	Tagungsbericht
Sprache:	eng
Schlagworte:	Density functional theory Free energy Intermetallic compounds Intermetallic phases Specific heat Thermodynamic properties
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creator	Ali, Kawsar Arya, A. K.
description	Fe23Zr6 intermetallic phase is formed in SS-15Zr alloy which is a promising material for high level metallic waste immobilization. We have studied thethermodynamic properties, viz., specific heat at constant volume (CV), entropy (S) and vibrational Helmholtz free energy (Fvib) of Fe23Zr6 phase as a function of pressure and temperature using density functional theory. The phase is found to be dynamically stable and increase of temperature or decrease of pressure makes the phase more stable. Constant volume specific heat (CV) of the phase at high temperatures (T > 500 K) does not change with temperature.
doi_str_mv	10.1063/5.0021231
format	Conference Proceeding
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K.</creator><contributor>Yusuf, S. M. ; Sharma, Veerendra K. ; Prajapat, C. L.</contributor><creatorcontrib>Ali, Kawsar ; Arya, A. K. ; Yusuf, S. M. ; Sharma, Veerendra K. ; Prajapat, C. L.</creatorcontrib><description>Fe23Zr6 intermetallic phase is formed in SS-15Zr alloy which is a promising material for high level metallic waste immobilization. We have studied thethermodynamic properties, viz., specific heat at constant volume (CV), entropy (S) and vibrational Helmholtz free energy (Fvib) of Fe23Zr6 phase as a function of pressure and temperature using density functional theory. The phase is found to be dynamically stable and increase of temperature or decrease of pressure makes the phase more stable. Constant volume specific heat (CV) of the phase at high temperatures (T > 500 K) does not change with temperature.</description><identifier>ISSN: 0094-243X</identifier><identifier>EISSN: 1551-7616</identifier><identifier>DOI: 10.1063/5.0021231</identifier><identifier>CODEN: APCPCS</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>Density functional theory ; Free energy ; Intermetallic compounds ; Intermetallic phases ; Specific heat ; Thermodynamic properties</subject><ispartof>AIP conference proceedings, 2020, Vol.2265 (1)</ispartof><rights>Author(s)</rights><rights>2020 Author(s). 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K.</creatorcontrib><title>Thermal properties of Fe23Zr6 intermetallic compound under pressure and temperature: A DFT study</title><title>AIP conference proceedings</title><description>Fe23Zr6 intermetallic phase is formed in SS-15Zr alloy which is a promising material for high level metallic waste immobilization. We have studied thethermodynamic properties, viz., specific heat at constant volume (CV), entropy (S) and vibrational Helmholtz free energy (Fvib) of Fe23Zr6 phase as a function of pressure and temperature using density functional theory. The phase is found to be dynamically stable and increase of temperature or decrease of pressure makes the phase more stable. Constant volume specific heat (CV) of the phase at high temperatures (T > 500 K) does not change with temperature.</description><subject>Density functional theory</subject><subject>Free energy</subject><subject>Intermetallic compounds</subject><subject>Intermetallic phases</subject><subject>Specific heat</subject><subject>Thermodynamic properties</subject><issn>0094-243X</issn><issn>1551-7616</issn><fulltext>true</fulltext><rsrctype>conference_proceeding</rsrctype><creationdate>2020</creationdate><recordtype>conference_proceeding</recordtype><recordid>eNp9kE1LxDAQhoMouK4e_AcBb0LXfDRJ621ZXRUWvPQgXmK2nWCXtqlJKuy_N7IL3jwMw8w87wzvIHRNyYISye_EghBGGacnaEaFoJmSVJ6iGSFlnrGcv52jixB2CSqVKmboo_oE35sOj96N4GMLATuL18D4u5e4HWIaQzRd19a4dv3opqHBKcAnCYQwecAmtSL0SW9iqu_xEj-sKxzi1Owv0Zk1XYCrY56jav1YrZ6zzevTy2q5ycaysBmnW1FuG6mY5YZLlQugRkhWGpEbCwW1zG65tIxbAk2hWF1TYhvGmJLCcMvn6OawNvn4miBEvXOTH9JFzXKRrJKClom6PVChbqOJrRv06Nve-L2mRP8-UAt9fOB_8Lfzf6AeG8t_AD0HcSY</recordid><startdate>20201105</startdate><enddate>20201105</enddate><creator>Ali, Kawsar</creator><creator>Arya, A. 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K.</creatorcontrib><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ali, Kawsar</au><au>Arya, A. K.</au><au>Yusuf, S. M.</au><au>Sharma, Veerendra K.</au><au>Prajapat, C. L.</au><format>book</format><genre>proceeding</genre><ristype>CONF</ristype><atitle>Thermal properties of Fe23Zr6 intermetallic compound under pressure and temperature: A DFT study</atitle><btitle>AIP conference proceedings</btitle><date>2020-11-05</date><risdate>2020</risdate><volume>2265</volume><issue>1</issue><issn>0094-243X</issn><eissn>1551-7616</eissn><coden>APCPCS</coden><abstract>Fe23Zr6 intermetallic phase is formed in SS-15Zr alloy which is a promising material for high level metallic waste immobilization. We have studied thethermodynamic properties, viz., specific heat at constant volume (CV), entropy (S) and vibrational Helmholtz free energy (Fvib) of Fe23Zr6 phase as a function of pressure and temperature using density functional theory. The phase is found to be dynamically stable and increase of temperature or decrease of pressure makes the phase more stable. Constant volume specific heat (CV) of the phase at high temperatures (T > 500 K) does not change with temperature.</abstract><cop>Melville</cop><pub>American Institute of Physics</pub><doi>10.1063/5.0021231</doi><tpages>4</tpages></addata></record>
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identifier	ISSN: 0094-243X
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recordid	cdi_proquest_journals_2457780819
source	AIP Journals Complete
subjects	Density functional theory Free energy Intermetallic compounds Intermetallic phases Specific heat Thermodynamic properties
title	Thermal properties of Fe23Zr6 intermetallic compound under pressure and temperature: A DFT study
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