schliessen

Filtern

 

Bibliotheken

Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study

First-principles calculations based on density functional theory have been used to calculate the temperature-dependent dilute tracer diffusion coefficients for 47 substitutional alloying elements in hexagonal closed packed (hcp) Mg by combining transition state theory and an 8-frequency model. The m... Full description

Journal Title: Acta Materialia 15 January 2016, Vol.103, pp.573-586
Main Author: Zhou, Bi-Cheng
Other Authors: Shang, Shun-Li , Wang, Yi , Liu, Zi-Kui
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: ISSN: 1359-6454 ; E-ISSN: 1873-2453 ; DOI: 10.1016/j.actamat.2015.10.010
Link: https://www.sciencedirect.com/science/article/pii/S1359645415300112
Zum Text:
SendSend as email Add to Book BagAdd to Book Bag
Staff View
recordid: elsevier_sdoi_10_1016_j_actamat_2015_10_010
title: Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study
format: Article
creator:
  • Zhou, Bi-Cheng
  • Shang, Shun-Li
  • Wang, Yi
  • Liu, Zi-Kui
subjects:
  • Magnesium Alloys
  • Bulk Diffusion
  • First-Principles Calculation
  • Kinetics
  • Engineering
ispartof: Acta Materialia, 15 January 2016, Vol.103, pp.573-586
description: First-principles calculations based on density functional theory have been used to calculate the temperature-dependent dilute tracer diffusion coefficients for 47 substitutional alloying elements in hexagonal closed packed (hcp) Mg by combining transition state theory and an 8-frequency model. The minimum energy pathways and the saddle point configurations during solute migration are calculated with the climbing image nudged elastic band method. Vibrational properties are obtained using the quasi-harmonic Debye model with inputs from first-principles calculations. An improved generalized gradient approximation of PBEsol is used in the present first-principles calculations, which is able to well describe both vacancy formation energies and vibrational properties. It is found that the solute diffusion coefficients in hcp Mg are roughly inversely proportional to the bulk modulus of the dilute alloys, which reflects the solutes' bonding to Mg. Transition metal elements with ...
language: eng
source:
identifier: ISSN: 1359-6454 ; E-ISSN: 1873-2453 ; DOI: 10.1016/j.actamat.2015.10.010
fulltext: no_fulltext
issn:
  • 1359-6454
  • 13596454
  • 1873-2453
  • 18732453
url: Link


@attributes
ID1247751138
RANK0.07
NO1
SEARCH_ENGINEprimo_central_multiple_fe
SEARCH_ENGINE_TYPEPrimo Central Search Engine
LOCALfalse
PrimoNMBib
record
control
sourcerecordiddoi_10_1016_j_actamat_2015_10_010
sourceidelsevier_s
recordidTN_elsevier_sdoi_10_1016_j_actamat_2015_10_010
sourcesystemPC
dbid
0--K
1--M
2.~1
31B1
41~.
5457
64G.
77-5
88P~
9AABNK
10AAEDT
11AAEPC
12AAKOC
13AAOAW
14AAQFI
15ABFNM
16ABXRA
17ABYKQ
18ACDAQ
19ACRLP
20AEKER
21AEZYN
22AFKWA
23AFTJW
24AGHFR
25AGUBO
26AGYEJ
27AIKHN
28AITUG
29AIVDX
30AJBFU
31AJOXV
32AMFUW
33BLXMC
34EO8
35EO9
36EP2
37EP3
38FDB
39FIRID
40FNPLU
41G-Q
42GBLVA
43J1W
44KOM
45MAGPM
46OAUVE
47OGIMB
48P-8
49P-9
50PC.
51Q38
52RPZ
53SDF
54SDG
55SDP
56SES
57SPC
58SPD
59SSM
60SSQ
61SSZ
62T5K
63~G-
pqid1786159646
galeid519321882
display
typearticle
titleDiffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study
creatorZhou, Bi-Cheng ; Shang, Shun-Li ; Wang, Yi ; Liu, Zi-Kui
ispartofActa Materialia, 15 January 2016, Vol.103, pp.573-586
identifier
subjectMagnesium Alloys ; Bulk Diffusion ; First-Principles Calculation ; Kinetics ; Engineering
descriptionFirst-principles calculations based on density functional theory have been used to calculate the temperature-dependent dilute tracer diffusion coefficients for 47 substitutional alloying elements in hexagonal closed packed (hcp) Mg by combining transition state theory and an 8-frequency model. The minimum energy pathways and the saddle point configurations during solute migration are calculated with the climbing image nudged elastic band method. Vibrational properties are obtained using the quasi-harmonic Debye model with inputs from first-principles calculations. An improved generalized gradient approximation of PBEsol is used in the present first-principles calculations, which is able to well describe both vacancy formation energies and vibrational properties. It is found that the solute diffusion coefficients in hcp Mg are roughly inversely proportional to the bulk modulus of the dilute alloys, which reflects the solutes' bonding to Mg. Transition metal elements with ...
languageeng
source
version6
lds50peer_reviewed
links
openurl$$Topenurl_article
openurlfulltext$$Topenurlfull_article
backlink$$Uhttps://www.sciencedirect.com/science/article/pii/S1359645415300112$$EView_record_in_ScienceDirect_(Access_to_full_text_may_be_restricted)
search
creatorcontrib
0Zhou, Bi-Cheng
1Shang, Shun-Li
2Wang, Yi
3Liu, Zi-Kui
titleDiffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study
description

First-principles calculations based on density functional theory have been used to calculate the temperature-dependent dilute tracer diffusion coefficients for 47 substitutional alloying elements in hexagonal closed packed (hcp) Mg by combining transition state theory and an 8-frequency model. The minimum energy pathways and the saddle point configurations during solute migration are calculated with the climbing image nudged elastic band method. Vibrational properties are obtained using the quasi-harmonic Debye model with inputs from first-principles calculations. An improved generalized gradient approximation of PBEsol is used in the present first-principles calculations, which is able to well describe both vacancy formation energies and vibrational properties. It is found that the solute diffusion coefficients in hcp Mg are roughly inversely proportional to the bulk modulus of the dilute alloys, which reflects the solutes' bonding to Mg. Transition metal elements with

...
subject
0Magnesium Alloys
1Bulk Diffusion
2First-Principles Calculation
3Kinetics
4Engineering
general
0English
1Elsevier Ltd
210.1016/j.actamat.2015.10.010
3ScienceDirect (Elsevier)
4ScienceDirect Journals (Elsevier)
sourceidelsevier_s
recordidelsevier_sdoi_10_1016_j_actamat_2015_10_010
issn
01359-6454
113596454
21873-2453
318732453
rsrctypearticle
creationdate2016
addtitleActa Materialia
searchscope
0elsevier_full
1elsevier2
scope
0elsevier_full
1elsevier2
lsr44$$EView_record_in_ScienceDirect_(Access_to_full_text_may_be_restricted)
tmp01ScienceDirect Journals (Elsevier)
tmp02
0--K
1--M
2.~1
31B1
41~.
5457
64G.
77-5
88P~
9AABNK
10AAEDT
11AAEPC
12AAKOC
13AAOAW
14AAQFI
15ABFNM
16ABXRA
17ABYKQ
18ACDAQ
19ACRLP
20AEKER
21AEZYN
22AFKWA
23AFTJW
24AGHFR
25AGUBO
26AGYEJ
27AIKHN
28AITUG
29AIVDX
30AJBFU
31AJOXV
32AMFUW
33BLXMC
34EO8
35EO9
36EP2
37EP3
38FDB
39FIRID
40FNPLU
41G-Q
42GBLVA
43J1W
44KOM
45MAGPM
46OAUVE
47OGIMB
48P-8
49P-9
50PC.
51Q38
52RPZ
53SDF
54SDG
55SDP
56SES
57SPC
58SPD
59SSM
60SSQ
61SSZ
62T5K
63~G-
startdate20160115
enddate20160115
lsr40Acta Materialia, 15 January 2016, Vol.103, pp.573-586
doi10.1016/j.actamat.2015.10.010
citationpf 573 pt 586 vol 103
lsr30VSR-Enriched:[issue, galeid, pqid]
sort
titleDiffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study
authorZhou, Bi-Cheng ; Shang, Shun-Li ; Wang, Yi ; Liu, Zi-Kui
creationdate20160115
lso0120160115
facets
frbrgroupid-5260026115950967566
frbrtype5
newrecords20190904
languageeng
topic
0Magnesium Alloys
1Bulk Diffusion
2First-Principles Calculation
3Kinetics
4Engineering
collectionScienceDirect (Elsevier)
prefilterarticles
rsrctypearticles
creatorcontrib
0Zhou, Bi-Cheng
1Shang, Shun-Li
2Wang, Yi
3Liu, Zi-Kui
jtitleActa Materialia
creationdate2016
toplevelpeer_reviewed
delivery
delcategoryRemote Search Resource
fulltextno_fulltext
addata
aulast
0Zhou
1Shang
2Wang
3Liu
aufirst
0Bi-Cheng
1Shun-Li
2Yi
3Zi-Kui
auinitB
auinit1B
au
0Zhou, Bi-Cheng
1Shang, Shun-Li
2Wang, Yi
3Liu, Zi-Kui
atitleDiffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study
jtitleActa Materialia
risdate20160115
volume103
spage573
epage586
pages573-586
issn1359-6454
eissn1873-2453
formatjournal
genrearticle
ristypeJOUR
abstract

First-principles calculations based on density functional theory have been used to calculate the temperature-dependent dilute tracer diffusion coefficients for 47 substitutional alloying elements in hexagonal closed packed (hcp) Mg by combining transition state theory and an 8-frequency model. The minimum energy pathways and the saddle point configurations during solute migration are calculated with the climbing image nudged elastic band method. Vibrational properties are obtained using the quasi-harmonic Debye model with inputs from first-principles calculations. An improved generalized gradient approximation of PBEsol is used in the present first-principles calculations, which is able to well describe both vacancy formation energies and vibrational properties. It is found that the solute diffusion coefficients in hcp Mg are roughly inversely proportional to the bulk modulus of the dilute alloys, which reflects the solutes' bonding to Mg. Transition metal elements with

...
pubElsevier Ltd
doi10.1016/j.actamat.2015.10.010
lad01Acta Materialia
issueC
date2016-01-15