Published October 2018 | Version v1
Journal article Metadata-only

Ab-initio based search for late blooming phase compositions in iron alloys

Creators

  • 1. Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-100 44, Stockholm (Sweden)
  • 2. Laboratory for Mechanics of Gradient Nanomaterials, Nosov Magnitogorsk State Technical University, 455000, Magnitogorsk (Russian Federation)
  • 3. Applied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, 97187, Luleå (Sweden)
  • 4. Institute of Quantum Materials Science, 620107, Ekaterinburg (Russian Federation)
  • 5. Institute of Metal Physics, Ural Division RAS, 620219, Ekaterinburg (Russian Federation)
  • 6. National University of Science and Technology "MISiS", 119049, Moscow (Russian Federation)

Description

Highlights: • Potential precipitate phases in multicomponent Fe alloys with 3sp and 3d elements are enumerated using a 4-sublattice model. • A database of thermodynamic, structural, and elastic properties of more than 1500 phases is calculated ab initio. • Mg- and Mn-rich sulfides, Fe-rich phosphides, Mn- and Ni-rich silicides and aluminides are among the most stable phases. • Mn-Ni-Si-rich precipitates such as G-phase may be additionally stabilized by vacancies and by admixture of P or Fe.

Availability note (English)

Available from http://dx.doi.org/10.1016/j.jnucmat.2018.06.028

Additional details

Identifiers

DOI
10.1016/j.jnucmat.2018.06.028;
PII
S0022311517316021;

Publishing Information

Journal Title
Journal of Nuclear Materials
Journal Volume
509
Journal Page Range
p. 225-236
ISSN
0022-3115
CODEN
JNUMAM

INIS

Country of Publication
Netherlands
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
49103211
Subject category
S36: MATERIALS SCIENCE;
Descriptors DEI
IRON ALLOYS; IRON PHOSPHIDES; MANGANESE ALLOYS; MANGANESE SULFIDES; NICKEL ALLOYS; NICKEL SILICIDES; PRECIPITATION; SILICON ALLOYS
Descriptors DEC
ALLOYS; CHALCOGENIDES; IRON COMPOUNDS; MANGANESE COMPOUNDS; NICKEL COMPOUNDS; PHOSPHIDES; PHOSPHORUS COMPOUNDS; PNICTIDES; SEPARATION PROCESSES; SILICIDES; SILICON COMPOUNDS; SULFIDES; SULFUR COMPOUNDS; TRANSITION ELEMENT ALLOYS; TRANSITION ELEMENT COMPOUNDS

Optional Information

Copyright
Copyright (c) 2017 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.