First-principles study of the stability of NbC and NbN precipitates under coherency strains in α-iron

被引：19

作者：

Tingaud, D. ^{[1
]}

Maugis, P. ^{[2
]}

机构：

[1] Univ Paris 13, LPMTM, F-93430 Villetaneuse, France

[2] Aix Marseille Univ, CNRS, IM2NP, F-13397 Marseille, France

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2010年 / 49卷 / 01期

关键词：

First-principle electron theory; Precipitation; Iron; GP zone; Niobium nitride; Niobium carbide; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; NIOBIUM CARBONITRIDES; ALUMINUM; ALLOYS; COPPER;

D O I：

10.1016/j.commatsci.2010.04.020

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The first stages of precipitation in Fe-Nb-C-N alloys exhibit mono-atomic coherent platelets, analogous to the Guinier-Preston zones. with an ab initio approach, we evaluated for various NbX (X = C, N) bulk phases their formation enthalpies and their stability under strains similar to those induced by the coherency of the platelets with the a-iron matrix. It appears that the nitrogen- and to a lesser extent the carbon-rich precipitates are likely to adopt a structure connected to the bulk CW hexagonal phase, according to an inedited 'prismatic on cube' orientation with the body centred cubic matrix. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：60 / 63

页数：4

共 18 条

[1] BAKER RG, 1959, IRON STEEL I, V64
[2] Atom probe tomography I.: Early stages of precipitation of NbC and NbN in ferritic steels
Danoix, F.
Bemont, E.
Maugis, P.
Blavette, D.
[J]. ADVANCED ENGINEERING MATERIALS, 2006, 8 (12) : 1202 - 1205
[3] Structure of age-hardened aluminium-copper alloys
Guinier, A
[J]. NATURE, 1938, 142 : 569 - 570
[4] HANSEN H, 1958, CONSTITUTION BINARY
[5] Phase stabilities and homogeneity ranges in 4d-transition-metal carbides:: A theoretical study -: art. no. 134108
Hugosson, HW
Eriksson, O
Jansson, U
Johansson, B
[J]. PHYSICAL REVIEW B, 2001, 63 (13):
[6] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G
Furthmuller, J
[J]. PHYSICAL REVIEW B, 1996, 54 (16): : 11169 - 11186
[7] From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G
Joubert, D
[J]. PHYSICAL REVIEW B, 1999, 59 (03): : 1758 - 1775
[8] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Kresse, G
Furthmuller, J
[J]. COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) : 15 - 50
[9] The compressibility of media under extreme pressures
Murnaghan, FD
[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1944, 30 : 244 - 247
[10] OGUT S, 1995, PHYS REV B, V52, pR8585

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