Ab initio thermodynamics of complex alloys: The case of Al- and Mn-doped ferritic steels
Source abstract
Abstract
Abstract In the context of Al and Mn-doped ferritic steels, we progressively elaborate an atomic-scale energy model to reproduce the thermodynamic behaviour of quaternary Fe Al Mn C on a bcc lattice. This model is built on physical concepts: DFT calculations, pair Hamiltonians, non-configurational thermal effects, these elements being combined in a reasoned way to lead to a mastered and predictive formulation. In particular, this approach allows to explore the correlation between ordering in substitutional ternary Fe Al Mn and interstitial carbon, which brings new elements to the metallurgy of carbon in ferritic steels.
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Research context
OpenAlex topics: Intermetallics and Advanced Alloy Properties · Fusion materials and technologies · Metallurgical and Alloy Processes
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (58)
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1. 2016
2. The formation of superlattices in alloys of iron and aluminium10.1098/rspa.1932.0075 ↗
3. Re-determination of transition temperatures in the Fe–Al system by differential thermal analysis10.3139/146.101512 ↗
4. The structure and mechanical properties of Fe2AlMn single crystals10.1080/14786430410001716638 ↗
5. Study of yield stress anomaly of Fe2MnAl single crystal by in situ TEM straining10.1080/14786435.2011.637983 ↗
6. Carbon–carbon interactions in iron10.1023/B:JMSC.0000031476.21217.fa ↗
7. Ab initio study of foreign interstitial tom (C, N) interactions with intrinsic point defects in α-Fe10.1103/PhysRevB.69.144112 ↗
8. Theory of strain interaction of solute atoms10.1103/PhysRev.74.639 ↗
9. On the theory of the ordering of carbon atoms in a martensite crytal
10. Molecular dynamics study of the ordering of carbon in highly supersaturated alpha-Fe10.1103/PhysRevB.81.224204 ↗
11. DFT-based tight-binding modeling of iron-carbon10.1103/PhysRevB.86.155115 ↗
12. Self-trapping of carbon atoms in alpha'-Fe during the martensitic transformation: a qualitative picture from ab initio calculations10.1103/PhysRevB.90.144106 ↗
13. Temperature hysteresis of the order-disorder transition in carbon-supersaturated α-Fe10.1103/PhysRevB.96.214104 ↗
14. Thermodynamic stabilities in the Fe−Fe16C2 system: influence of carbon-carbon interactions studied by DFT10.1016/j.commatsci.2018.04.025 ↗
15. Configurational thermodynamics of C in body-centered cubic/tetragonal Fe: a combined computational study10.1016/j.commatsci.2018.02.024 ↗
16. Atomic-scale study of low-temperature equilibria in iron-rich Al-C-Fe
17. A Calphad assessment of Al–C–Fe system with the κ carbide modelled as an ordered form of the fcc phase10.1016/j.calphad.2008.01.002 ↗
18. Phase equilibria and thermodynamics of the Fe–Al–C system: critical evaluation, experiment and thermodynamic optimization10.1016/j.actamat.2014.07.006 ↗
19. Effect of interstitial carbon distribution and nickel substitution on the tetragonality of martensite: a first-principles study10.1016/j.intermet.2017.05.022 ↗
20. Generalized cluster description of multicomponent systems10.1016/0378-4371(84)90096-7 ↗
21. The Cluster Variation Method and Some Applications, Statics and Dynamics of Alloy Phase Transformations
22. A study of the magnetic phases of BCC binary alloys
23. A derivation of the Ising model for the computation of phase diagrams10.1016/0927-0256(93)90005-8 ↗
24. Concentration variation of the effective pair interactions measured on the Pt-V system: evaluation of the gamma expansion method10.1016/S0927-0256(97)00012-8 ↗
25. First-principles study of the solubility of Zr in Al
26. Interatomic spacing distribution in multicomponent alloys10.1016/j.actamat.2015.07.010 ↗
27. Modelling order-disorder and magnetic transitions in iron-aluminium alloys10.1088/0953-8984/4/13/019 ↗
28. Ab initio calculation of the bcc Fe-Al phase diagram including magnetic interactions10.1016/j.scriptamat.2005.12.024 ↗
29. Efficient cluster expansion for substitutional systems10.1103/PhysRevB.46.12587 ↗
30. Reciprocal-space cluster expansions for complex alloys with long-range interactions10.1103/PhysRevB.83.174202 ↗
31. First-principles study of Al-Cu energetics and consequences on athermal formation of Cu-rich compounds10.1103/PhysRevB.90.214104 ↗
32. Composition dependent interatomic potentials: a systematic approach to modelling multicomponent alloys10.1080/14786430903292373 ↗
33. Ducastelle · 1991
34. Short-range order in a single crystal of Fe-19.5 At.% Al in the ferromagnetic range measured through X-Ray diffuse scattering10.1016/0956-7151(90)90284-N ↗
35. Inhomogeneous electron gas10.1103/PhysRev.136.B864 ↗
36. Self-consistent equations including exchange and correlation effects10.1103/PhysRev.140.A1133 ↗
37. Density-functional theory applied to phase transformations in transition-metal alloys10.1103/PhysRevB.27.5169 ↗
38. The effect of lattice vibrations on substitutional alloy Thermodynamics10.1103/RevModPhys.74.11 ↗
39. Ab initio molecular dynamics for liquid metals10.1103/PhysRevB.47.558 ↗
40. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
41. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
42. Generalized gradient approximation made simple
43. Point defect phonons in intermetallics: NiAl3 by atomic-scale simulation10.1002/pssc.200881765 ↗
44. Atomic-scale study of stacking faults in Zr hydrides and implications on hydride formation10.1088/1361-648X/aacedb ↗
45. Madelung · 1978 · 314
46. CVM calculation of the phase diagram of b.c.c. Fe-Co-Al10.1016/0956-7151(93)90159-P ↗
47. Diffuse neutron scattering study of short-range order in Fe0.8Al0.2 alloy
48. Monte-Carlo calculation of the phase diagram of BCC Fe-Al alloys10.1016/0956-716X(91)90077-E ↗
49. Influence of magnetism on chemical order in a FeAl19.5 at% single crystal. high temperature measurements of neutron diffuse scattering
50. Pair interaction potentials deduced from neutron diffuse scattering in iron-based alloys10.1016/0921-4526(92)90476-9 ↗
51. Kinetics of B2, DO3, and B32 ordering: results from pair approximation calculations and Monte-Carlo simulations10.1557/JMR.1994.0348 ↗
52. Ab initio explanation of disorder and off-Stoichiometry in Fe-Mn-Al-C κ Carbides10.1103/PhysRevB.95.104108 ↗
53. Electronic structure and pairwise interactions in substoichiometric transition metal carbides and nitrides
54. Finel · 1987
55. Ab initio study of energetics and magnetism of Fe, Co, and Ni along the trigonal deformation path10.1103/PhysRevB.83.184424 ↗
56. Determining the elasticity of materials employing quantum mechanical approaches: from the electronic ground state to the limits of materials stability10.1002/srin.201000264 ↗
57. Magnetism in bcc and fcc Fe with carbon and manganese10.1088/0953-8984/22/31/316002 ↗
58. Point defect modeling in materials: coupling ab initio and elasticity approaches10.1103/PhysRevB.88.134102 ↗