Composition-dependent collapse of β {111} planes leading to ω precipitation in Ti-Nb alloys: A first-principles study

Wen Chao Ou, Hong Chao Kou, Cai Si Meng, Bin Tang, Jin Shan Li

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

The effects of Nb content on the collapse of β {111} planes leading to ω phase precipitation were investigated in binary Ti-Nb alloys by first-principles exact muffin-tin orbitals-coherent potential approximation (EMTO-CPA) method. In accordance with the accepted mechanism of the beta to omega transformation occurring due to the collapse of the bcc {111} planes, the total energies of β Ti-Nb binary alloys containing multiple states corresponding to different Nb concentration ranging from 20at.% to 30at.% were calculated. The results indicated that the total energies for the same Nb content are not monotonically decreasing with the z (z denotes the degree of collapse of β {111} planes) value increasing, but keeping an energy barrier to cross. The energy barrier increases gradually along with increasing Nb content. The density of states (DOS) was given to elucidate the changes of electronic structure during the collapse of β {111} planes.

Original languageEnglish
Title of host publicationStructural Materials
PublisherTrans Tech Publications Ltd
Pages164-170
Number of pages7
ISBN (Print)9783038350880
DOIs
StatePublished - 2014
Event12th IUMRS International Conference on Advanced Materials, IUMRS-ICAM 2013 - Qingdao, China
Duration: 22 Sep 201328 Sep 2013

Publication series

NameMaterials Science Forum
Volume788
ISSN (Print)0255-5476
ISSN (Electronic)1662-9752

Conference

Conference12th IUMRS International Conference on Advanced Materials, IUMRS-ICAM 2013
Country/TerritoryChina
CityQingdao
Period22/09/1328/09/13

Keywords

  • Electronic structure
  • Energy
  • First-principles
  • Ti-Nb alloys
  • ω Phase transformation

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