Search: onr:"swepub:oai:DiVA.org:kth-298675" >
Theoretically explo...
Theoretically exploring covalent bonding effect on deformability of B2/beta Ti (AlxNb1-x) phase
-
- Yang, Zhibiao (author)
- KTH,Materialvetenskap,Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, Shanghai Key Lab Adv High Temp Mat & Precis Formi, Shanghai 200240, Peoples R China; Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden
-
- Dai, Chengren (author)
- Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, Shanghai Key Lab Adv High Temp Mat & Precis Formi, Shanghai 200240, Peoples R China.
-
- Sun, Jian (author)
- Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, Shanghai Key Lab Adv High Temp Mat & Precis Formi, Shanghai 200240, Peoples R China.
-
show more...
-
- Lu, Song (author)
- KTH,Egenskaper,Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden
-
- Li, Wei (author)
- KTH,Egenskaper,Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden
-
- Li, Xiaojie (author)
- KTH,Egenskaper,Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden
-
- Li, Xiaoqing (author)
- KTH,Egenskaper,Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden
-
- Vitos, Levente (author)
- Uppsala universitet,KTH,Tillämpad fysik,Uppsala Univ, Div Mat Theory, Dept Phys & Mat Sci, POB 516, SE-75120 Uppsala, Sweden.;Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary.,Materialteori,Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden; Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary
-
show less...
-
(creator_code:org_t)
- Elsevier BV, 2021
- 2021
- English.
-
In: Computational materials science. - : Elsevier BV. - 0927-0256 .- 1879-0801. ; 194
- Related links:
-
https://urn.kb.se/re...
-
show more...
-
https://doi.org/10.1...
-
https://urn.kb.se/re...
-
show less...
Abstract
Subject headings
Close
- 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).
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Keyword
- Bonding character
- Elastic property
- Planar fault energy
- Deformability
- B2 intermetallic alloys
- First principles
Publication and Content Type
- ref (subject category)
- art (subject category)
Find in a library
To the university's database