Structural stability of some CsCl structure HfTM (TM = Co, Rh, Ru, Fe) compounds

In order to investigate Hf-TM (TM = Fe, Co, Rh, Ru) phase diagrams in the region of 50:50% atomic ratio, we performed ab initio Full-Potential Linearized Augmented Plane Waves calculations of the most stable Hf and TM elemental phases and HfTM compounds of the CsCl and CuAu structure types. The obta...

Full description

Saved in:
Bibliographic Details
Published in:Intermetallics 2006-12, Vol.14 (12), p.1403-1410
Main Authors: Novaković, N., Ivanović, N., Koteski, V., Radisavljević, I., Belošević-Čavor, J., Cekić, B.
Format: Article
Language:English
Subjects:
A. Intermetallics, miscellaneous
B. Electronic structure of metals and alloys
E. Ab initio calculations
E. Phase stability, prediction
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by cdi_FETCH-LOGICAL-c409t-2e61be8ed091163cafce1b2d7bf6e651bfbe2a9bce5eb6cdb9f9cc56f21d1a3e3
cites cdi_FETCH-LOGICAL-c409t-2e61be8ed091163cafce1b2d7bf6e651bfbe2a9bce5eb6cdb9f9cc56f21d1a3e3
container_end_page 1410
container_issue 12
container_start_page 1403
container_title Intermetallics
container_volume 14
creator Novaković, N.
Ivanović, N.
Koteski, V.
Radisavljević, I.
Belošević-Čavor, J.
Cekić, B.
description In order to investigate Hf-TM (TM = Fe, Co, Rh, Ru) phase diagrams in the region of 50:50% atomic ratio, we performed ab initio Full-Potential Linearized Augmented Plane Waves calculations of the most stable Hf and TM elemental phases and HfTM compounds of the CsCl and CuAu structure types. The obtained electronic structures, cohesive energies and enthalpies of formation are discussed and compared to some of the existing models and available experimental data. The non-existing compound HfFe is found to be at least metastable, and the reason for its absence from the phase diagram is discussed.
doi_str_mv 10.1016/j.intermet.2006.01.050
format article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_29311763</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>S0966979506000781</els_id><sourcerecordid>29311763</sourcerecordid><originalsourceid>FETCH-LOGICAL-c409t-2e61be8ed091163cafce1b2d7bf6e651bfbe2a9bce5eb6cdb9f9cc56f21d1a3e3</originalsourceid><addsrcrecordid>eNqFkFFLwzAUhYMoOKd_QfIkCmvNbW26PAhKcU6YKDqfQ5PeYEa7zCQV9u_tmD77cDhwOefA_Qg5B5YCA369Su06ou8wphljPGWQsoIdkBFMS5GwDPghGTHBeSJKURyTkxBWjEHJ8mJEXt-j73Xsfd3SEGtlWxu31BkaXIe0CtXuvE8gnZvlM70cdEsrN6Fvn4P6CZ3hFdWu27h-3YRTcmTqNuDZr4_Jx-xhWc2TxcvjU3W_SPQNEzHJkIPCKTZMAPBc10YjqKwpleHIC1BGYVYLpbFAxXWjhBFaF9xk0ECdYz4mF_vdjXdfPYYoOxs0tm29RtcHmYkcoOT5EOT7oPYuBI9Gbrztar-VwOQOoFzJP4ByB1AykAPAoXi3L-LwxrdFL4O2uNbYWI86ysbZ_yZ-APj5fVc</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>29311763</pqid></control><display><type>article</type><title>Structural stability of some CsCl structure HfTM (TM = Co, Rh, Ru, Fe) compounds</title><source>ScienceDirect Freedom Collection 2022-2024</source><creator>Novaković, N. ; Ivanović, N. ; Koteski, V. ; Radisavljević, I. ; Belošević-Čavor, J. ; Cekić, B.</creator><creatorcontrib>Novaković, N. ; Ivanović, N. ; Koteski, V. ; Radisavljević, I. ; Belošević-Čavor, J. ; Cekić, B.</creatorcontrib><description>In order to investigate Hf-TM (TM = Fe, Co, Rh, Ru) phase diagrams in the region of 50:50% atomic ratio, we performed ab initio Full-Potential Linearized Augmented Plane Waves calculations of the most stable Hf and TM elemental phases and HfTM compounds of the CsCl and CuAu structure types. The obtained electronic structures, cohesive energies and enthalpies of formation are discussed and compared to some of the existing models and available experimental data. The non-existing compound HfFe is found to be at least metastable, and the reason for its absence from the phase diagram is discussed.</description><identifier>ISSN: 0966-9795</identifier><identifier>EISSN: 1879-0216</identifier><identifier>DOI: 10.1016/j.intermet.2006.01.050</identifier><language>eng</language><publisher>Elsevier Ltd</publisher><subject>A. Intermetallics, miscellaneous ; B. Electronic structure of metals and alloys ; E. Ab initio calculations ; E. Phase stability, prediction</subject><ispartof>Intermetallics, 2006-12, Vol.14 (12), p.1403-1410</ispartof><rights>2006 Elsevier Ltd</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c409t-2e61be8ed091163cafce1b2d7bf6e651bfbe2a9bce5eb6cdb9f9cc56f21d1a3e3</citedby><cites>FETCH-LOGICAL-c409t-2e61be8ed091163cafce1b2d7bf6e651bfbe2a9bce5eb6cdb9f9cc56f21d1a3e3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Novaković, N.</creatorcontrib><creatorcontrib>Ivanović, N.</creatorcontrib><creatorcontrib>Koteski, V.</creatorcontrib><creatorcontrib>Radisavljević, I.</creatorcontrib><creatorcontrib>Belošević-Čavor, J.</creatorcontrib><creatorcontrib>Cekić, B.</creatorcontrib><title>Structural stability of some CsCl structure HfTM (TM = Co, Rh, Ru, Fe) compounds</title><title>Intermetallics</title><description>In order to investigate Hf-TM (TM = Fe, Co, Rh, Ru) phase diagrams in the region of 50:50% atomic ratio, we performed ab initio Full-Potential Linearized Augmented Plane Waves calculations of the most stable Hf and TM elemental phases and HfTM compounds of the CsCl and CuAu structure types. The obtained electronic structures, cohesive energies and enthalpies of formation are discussed and compared to some of the existing models and available experimental data. The non-existing compound HfFe is found to be at least metastable, and the reason for its absence from the phase diagram is discussed.</description><subject>A. Intermetallics, miscellaneous</subject><subject>B. Electronic structure of metals and alloys</subject><subject>E. Ab initio calculations</subject><subject>E. Phase stability, prediction</subject><issn>0966-9795</issn><issn>1879-0216</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2006</creationdate><recordtype>article</recordtype><recordid>eNqFkFFLwzAUhYMoOKd_QfIkCmvNbW26PAhKcU6YKDqfQ5PeYEa7zCQV9u_tmD77cDhwOefA_Qg5B5YCA369Su06ou8wphljPGWQsoIdkBFMS5GwDPghGTHBeSJKURyTkxBWjEHJ8mJEXt-j73Xsfd3SEGtlWxu31BkaXIe0CtXuvE8gnZvlM70cdEsrN6Fvn4P6CZ3hFdWu27h-3YRTcmTqNuDZr4_Jx-xhWc2TxcvjU3W_SPQNEzHJkIPCKTZMAPBc10YjqKwpleHIC1BGYVYLpbFAxXWjhBFaF9xk0ECdYz4mF_vdjXdfPYYoOxs0tm29RtcHmYkcoOT5EOT7oPYuBI9Gbrztar-VwOQOoFzJP4ByB1AykAPAoXi3L-LwxrdFL4O2uNbYWI86ysbZ_yZ-APj5fVc</recordid><startdate>20061201</startdate><enddate>20061201</enddate><creator>Novaković, N.</creator><creator>Ivanović, N.</creator><creator>Koteski, V.</creator><creator>Radisavljević, I.</creator><creator>Belošević-Čavor, J.</creator><creator>Cekić, B.</creator><general>Elsevier Ltd</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope></search><sort><creationdate>20061201</creationdate><title>Structural stability of some CsCl structure HfTM (TM = Co, Rh, Ru, Fe) compounds</title><author>Novaković, N. ; Ivanović, N. ; Koteski, V. ; Radisavljević, I. ; Belošević-Čavor, J. ; Cekić, B.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c409t-2e61be8ed091163cafce1b2d7bf6e651bfbe2a9bce5eb6cdb9f9cc56f21d1a3e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2006</creationdate><topic>A. Intermetallics, miscellaneous</topic><topic>B. Electronic structure of metals and alloys</topic><topic>E. Ab initio calculations</topic><topic>E. Phase stability, prediction</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Novaković, N.</creatorcontrib><creatorcontrib>Ivanović, N.</creatorcontrib><creatorcontrib>Koteski, V.</creatorcontrib><creatorcontrib>Radisavljević, I.</creatorcontrib><creatorcontrib>Belošević-Čavor, J.</creatorcontrib><creatorcontrib>Cekić, B.</creatorcontrib><collection>CrossRef</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>Intermetallics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Novaković, N.</au><au>Ivanović, N.</au><au>Koteski, V.</au><au>Radisavljević, I.</au><au>Belošević-Čavor, J.</au><au>Cekić, B.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Structural stability of some CsCl structure HfTM (TM = Co, Rh, Ru, Fe) compounds</atitle><jtitle>Intermetallics</jtitle><date>2006-12-01</date><risdate>2006</risdate><volume>14</volume><issue>12</issue><spage>1403</spage><epage>1410</epage><pages>1403-1410</pages><issn>0966-9795</issn><eissn>1879-0216</eissn><abstract>In order to investigate Hf-TM (TM = Fe, Co, Rh, Ru) phase diagrams in the region of 50:50% atomic ratio, we performed ab initio Full-Potential Linearized Augmented Plane Waves calculations of the most stable Hf and TM elemental phases and HfTM compounds of the CsCl and CuAu structure types. The obtained electronic structures, cohesive energies and enthalpies of formation are discussed and compared to some of the existing models and available experimental data. The non-existing compound HfFe is found to be at least metastable, and the reason for its absence from the phase diagram is discussed.</abstract><pub>Elsevier Ltd</pub><doi>10.1016/j.intermet.2006.01.050</doi><tpages>8</tpages></addata></record>
fulltext fulltext
identifier ISSN: 0966-9795
ispartof Intermetallics, 2006-12, Vol.14 (12), p.1403-1410
issn 0966-9795
1879-0216
language eng
recordid cdi_proquest_miscellaneous_29311763
source ScienceDirect Freedom Collection 2022-2024
subjects A. Intermetallics, miscellaneous
B. Electronic structure of metals and alloys
E. Ab initio calculations
E. Phase stability, prediction
title Structural stability of some CsCl structure HfTM (TM = Co, Rh, Ru, Fe) compounds
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-07T15%3A17%3A53IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Structural%20stability%20of%20some%20CsCl%20structure%20HfTM%20(TM%20=%20Co,%20Rh,%20Ru,%20Fe)%20compounds&rft.jtitle=Intermetallics&rft.au=Novakovi%C4%87,%20N.&rft.date=2006-12-01&rft.volume=14&rft.issue=12&rft.spage=1403&rft.epage=1410&rft.pages=1403-1410&rft.issn=0966-9795&rft.eissn=1879-0216&rft_id=info:doi/10.1016/j.intermet.2006.01.050&rft_dat=%3Cproquest_cross%3E29311763%3C/proquest_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c409t-2e61be8ed091163cafce1b2d7bf6e651bfbe2a9bce5eb6cdb9f9cc56f21d1a3e3%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=29311763&rft_id=info:pmid/&rfr_iscdi=true