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Theoretically exploring covalent bonding effect on deformability of B2/beta Ti (AlxNb1-x) phase
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, Shanghai Key Lab Adv High Temp Mat & Precis Formi, Shanghai 200240, Peoples R China..
Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, Shanghai Key Lab Adv High Temp Mat & Precis Formi, Shanghai 200240, Peoples R China..
Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, Shanghai Key Lab Adv High Temp Mat & Precis Formi, Shanghai 200240, Peoples R China..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Properties.ORCID iD: 0000-0001-6482-1404
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2021 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 194, article id 110469Article in journal (Refereed) Published
Abstract [en]

We used density-functional theory to assess the electronic structure, elastic properties and planar fault energies of the B2 Ti(AlxNb1-x) (0.2 <= x <= 0.8) phase in relation to the composition and chemical ordering. We found that the covalent bonding becomes stronger for B2 Ti(AlxNb1-x) with higher Al concentration and long range order (LRO) parameter. Based on a universal ductile-to-brittle criterion by integrating Pettifor's Cauchy pressure with Pugh's modulus ratio, the deformability becomes less for Ti(AlxNb1-x) with higher Al concentration and LRO parameter, which is well correlated with the bonding character. Rice's ratio has an anti-correlation with Pugh's modulus ratio for Ti(AlxNb1-x). According to Rice's criterion, Ti(AlxNb1-x) with various Al concentration and LRO parameter are brittle in pure mode I loading, however, Nb-enriched disordered and low-ordered Ti(AlxNb1-x) may satisfy Rice's criterion for nucleation of dislocation and thus, are ductile in mode II or III loading. The hardness increases but the fracture toughness decreases obviously with increasing the degree of covalent bonding in Ti(AlxNb1-x).

Place, publisher, year, edition, pages
Elsevier BV , 2021. Vol. 194, article id 110469
Keywords [en]
Bonding character, Elastic property, Planar fault energy, Deformability, B2 intermetallic alloys, First principles
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-298675DOI: 10.1016/j.commatsci.2021.110469ISI: 000663131200001Scopus ID: 2-s2.0-85103757841OAI: oai:DiVA.org:kth-298675DiVA, id: diva2:1581236
Note

QC 20210720

Available from: 2021-07-20 Created: 2021-07-20 Last updated: 2022-06-25Bibliographically approved

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Yang, ZhibiaoLu, SongLi, WeiLi, XiaojieLi, XiaoqingVitos, Levente

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