First-principles investigation of the alloying effect of Ta and W on γ-TiAl

The alloying effect of the refractory elements Ta and W on the electronic structure of γ-TiAI is investigated by using the first-principles discrete variational method within the framework of density functional theory, The impurity formation energy result indicates that Ta and W can stay steadily in...

Full description

Saved in:
Bibliographic Details
Published in:Chinese science bulletin 2006-11, Vol.51 (22), p.2690-2695
Main Authors: Dang, Hongli, Wang, Chongyu, Yu, Tao
Format: Article
Language:English
Subjects:
TiAI
态密度
电子结构
第一法则
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-c304t-26769db8691f5b1f724aecc452b155edf08df85013457b71815d794fddd6a0403
cites cdi_FETCH-LOGICAL-c304t-26769db8691f5b1f724aecc452b155edf08df85013457b71815d794fddd6a0403
container_end_page 2695
container_issue 22
container_start_page 2690
container_title Chinese science bulletin
container_volume 51
creator Dang, Hongli
Wang, Chongyu
Yu, Tao
description The alloying effect of the refractory elements Ta and W on the electronic structure of γ-TiAI is investigated by using the first-principles discrete variational method within the framework of density functional theory, The impurity formation energy result indicates that Ta and W can stay steadily in the TiAI system by way of substitution. The Mulliken population, density of states and charge density difference results show that Ta and W both give rise to the strong interaction between themselves and the neighboring host atoms. The alloying effect of the two elements on γ-TiAI is the same.
doi_str_mv 10.1007/s11434-006-2183-0
format article
fullrecord <record><control><sourceid>wanfang_jour_cross</sourceid><recordid>TN_cdi_wanfang_journals_kxtb_e200622002</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><cqvip_id>23290493</cqvip_id><wanfj_id>kxtb_e200622002</wanfj_id><sourcerecordid>kxtb_e200622002</sourcerecordid><originalsourceid>FETCH-LOGICAL-c304t-26769db8691f5b1f724aecc452b155edf08df85013457b71815d794fddd6a0403</originalsourceid><addsrcrecordid>eNotUMlOwzAQtRBIlMIHcLO4cDJ4vGQ5VhUFpEpcijhaTmynboNT4rD0u_gPvglH7WU2vXkz7yF0DfQOKM3vI4DgglCaEQYFJ_QETaDIgJRSwGmqKQWSSV6co4sYN6njkLMJWi58Hwey632o_a61EfvwZePgGz34LuDO4WFtsW7bbu9Dg61zth7G8UpjHQx-wwn190tWftZeojOn22ivjnmKXhcPq_kTWb48Ps9nS1JzKgbCsjwrTVVkJThZgcuZ0LauhWQVSGmNo4VxhUwvCplXORQgTV4KZ4zJNBWUT9HtgfdbB6dDozbdZx_SRbX9GSplWbKBpcASEg7Iuu9i7K1TSem77vcKqBqNUwfjVNpQo3FqZL857qy70Hwk1arS9db51irGWUlFyfk_RmlrQA</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>First-principles investigation of the alloying effect of Ta and W on γ-TiAl</title><source>SpringerLink Journals</source><creator>Dang, Hongli ; Wang, Chongyu ; Yu, Tao</creator><creatorcontrib>Dang, Hongli ; Wang, Chongyu ; Yu, Tao</creatorcontrib><description>The alloying effect of the refractory elements Ta and W on the electronic structure of γ-TiAI is investigated by using the first-principles discrete variational method within the framework of density functional theory, The impurity formation energy result indicates that Ta and W can stay steadily in the TiAI system by way of substitution. The Mulliken population, density of states and charge density difference results show that Ta and W both give rise to the strong interaction between themselves and the neighboring host atoms. The alloying effect of the two elements on γ-TiAI is the same.</description><identifier>ISSN: 1001-6538</identifier><identifier>EISSN: 1861-9541</identifier><identifier>DOI: 10.1007/s11434-006-2183-0</identifier><language>eng</language><publisher>International Center for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China</publisher><subject>TiAI ; 态密度 ; 电子结构 ; 第一法则</subject><ispartof>Chinese science bulletin, 2006-11, Vol.51 (22), p.2690-2695</ispartof><rights>Copyright © Wanfang Data Co. Ltd. All Rights Reserved.</rights><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c304t-26769db8691f5b1f724aecc452b155edf08df85013457b71815d794fddd6a0403</citedby><cites>FETCH-LOGICAL-c304t-26769db8691f5b1f724aecc452b155edf08df85013457b71815d794fddd6a0403</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Uhttp://image.cqvip.com/vip1000/qk/86894X/86894X.jpg</thumbnail><link.rule.ids>314,777,781,1639,27905,27906</link.rule.ids></links><search><creatorcontrib>Dang, Hongli</creatorcontrib><creatorcontrib>Wang, Chongyu</creatorcontrib><creatorcontrib>Yu, Tao</creatorcontrib><title>First-principles investigation of the alloying effect of Ta and W on γ-TiAl</title><title>Chinese science bulletin</title><addtitle>Chinese Science Bulletin</addtitle><description>The alloying effect of the refractory elements Ta and W on the electronic structure of γ-TiAI is investigated by using the first-principles discrete variational method within the framework of density functional theory, The impurity formation energy result indicates that Ta and W can stay steadily in the TiAI system by way of substitution. The Mulliken population, density of states and charge density difference results show that Ta and W both give rise to the strong interaction between themselves and the neighboring host atoms. The alloying effect of the two elements on γ-TiAI is the same.</description><subject>TiAI</subject><subject>态密度</subject><subject>电子结构</subject><subject>第一法则</subject><issn>1001-6538</issn><issn>1861-9541</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2006</creationdate><recordtype>article</recordtype><recordid>eNotUMlOwzAQtRBIlMIHcLO4cDJ4vGQ5VhUFpEpcijhaTmynboNT4rD0u_gPvglH7WU2vXkz7yF0DfQOKM3vI4DgglCaEQYFJ_QETaDIgJRSwGmqKQWSSV6co4sYN6njkLMJWi58Hwey632o_a61EfvwZePgGz34LuDO4WFtsW7bbu9Dg61zth7G8UpjHQx-wwn190tWftZeojOn22ivjnmKXhcPq_kTWb48Ps9nS1JzKgbCsjwrTVVkJThZgcuZ0LauhWQVSGmNo4VxhUwvCplXORQgTV4KZ4zJNBWUT9HtgfdbB6dDozbdZx_SRbX9GSplWbKBpcASEg7Iuu9i7K1TSem77vcKqBqNUwfjVNpQo3FqZL857qy70Hwk1arS9db51irGWUlFyfk_RmlrQA</recordid><startdate>20061101</startdate><enddate>20061101</enddate><creator>Dang, Hongli</creator><creator>Wang, Chongyu</creator><creator>Yu, Tao</creator><general>International Center for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China</general><general>Central Iron and Steel Research Institute, Beijing 100081, China%Central Iron and Steel Research Institute, Beijing 100081, China</general><general>Department of Physics, Tsinghua University, Beijing 100084, China</general><scope>2RA</scope><scope>92L</scope><scope>CQIGP</scope><scope>W92</scope><scope>~WA</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>2B.</scope><scope>4A8</scope><scope>92I</scope><scope>93N</scope><scope>PSX</scope><scope>TCJ</scope></search><sort><creationdate>20061101</creationdate><title>First-principles investigation of the alloying effect of Ta and W on γ-TiAl</title><author>Dang, Hongli ; Wang, Chongyu ; Yu, Tao</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c304t-26769db8691f5b1f724aecc452b155edf08df85013457b71815d794fddd6a0403</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2006</creationdate><topic>TiAI</topic><topic>态密度</topic><topic>电子结构</topic><topic>第一法则</topic><toplevel>online_resources</toplevel><creatorcontrib>Dang, Hongli</creatorcontrib><creatorcontrib>Wang, Chongyu</creatorcontrib><creatorcontrib>Yu, Tao</creatorcontrib><collection>维普_期刊</collection><collection>中文科技期刊数据库-CALIS站点</collection><collection>中文科技期刊数据库-7.0平台</collection><collection>中文科技期刊数据库-工程技术</collection><collection>中文科技期刊数据库- 镜像站点</collection><collection>CrossRef</collection><collection>Wanfang Data Journals - Hong Kong</collection><collection>WANFANG Data Centre</collection><collection>Wanfang Data Journals</collection><collection>万方数据期刊 - 香港版</collection><collection>China Online Journals (COJ)</collection><collection>China Online Journals (COJ)</collection><jtitle>Chinese science bulletin</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Dang, Hongli</au><au>Wang, Chongyu</au><au>Yu, Tao</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First-principles investigation of the alloying effect of Ta and W on γ-TiAl</atitle><jtitle>Chinese science bulletin</jtitle><addtitle>Chinese Science Bulletin</addtitle><date>2006-11-01</date><risdate>2006</risdate><volume>51</volume><issue>22</issue><spage>2690</spage><epage>2695</epage><pages>2690-2695</pages><issn>1001-6538</issn><eissn>1861-9541</eissn><abstract>The alloying effect of the refractory elements Ta and W on the electronic structure of γ-TiAI is investigated by using the first-principles discrete variational method within the framework of density functional theory, The impurity formation energy result indicates that Ta and W can stay steadily in the TiAI system by way of substitution. The Mulliken population, density of states and charge density difference results show that Ta and W both give rise to the strong interaction between themselves and the neighboring host atoms. The alloying effect of the two elements on γ-TiAI is the same.</abstract><pub>International Center for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China</pub><doi>10.1007/s11434-006-2183-0</doi><tpages>6</tpages></addata></record>
fulltext fulltext
identifier ISSN: 1001-6538
ispartof Chinese science bulletin, 2006-11, Vol.51 (22), p.2690-2695
issn 1001-6538
1861-9541
language eng
recordid cdi_wanfang_journals_kxtb_e200622002
source SpringerLink Journals
subjects TiAI
态密度
电子结构
第一法则
title First-principles investigation of the alloying effect of Ta and W on γ-TiAl
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-18T23%3A07%3A30IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-wanfang_jour_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=First-principles%20investigation%20of%20the%20alloying%20effect%20of%20Ta%20and%20W%20on%20%CE%B3-TiAl&rft.jtitle=Chinese%20science%20bulletin&rft.au=Dang,%20Hongli&rft.date=2006-11-01&rft.volume=51&rft.issue=22&rft.spage=2690&rft.epage=2695&rft.pages=2690-2695&rft.issn=1001-6538&rft.eissn=1861-9541&rft_id=info:doi/10.1007/s11434-006-2183-0&rft_dat=%3Cwanfang_jour_cross%3Ekxtb_e200622002%3C/wanfang_jour_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c304t-26769db8691f5b1f724aecc452b155edf08df85013457b71815d794fddd6a0403%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_id=info:pmid/&rft_cqvip_id=23290493&rft_wanfj_id=kxtb_e200622002&rfr_iscdi=true