Solid solution strengthening mechanism and interstitial diffusion behavior of rare earth element lanthanum in austenite using first-principles calculations

  • Dongyu FanEmail author
  • Chunning Liu
  • Fang Yin
  • Zhenguo Hou
  • Jian Yang
Regular Article


Solid solution strengthening mechanism and interstitial diffusion behavior of RE element La in austenite (γ-Fe) were researched using first-principles calculation for improving the mechanical properties of austenitic stainless steel. The calculated results indicate that, for La atom solid solution γ-Fe, LaS γ-Fe shows the larger stability than LaOI γ-Fe and LaTI γ-Fe because of the smaller lattice distortion. LaOI γ-Fe and LaTI γ-Fe show the good plastic deformation capacity while LaS γ-Fe exhibits high brittleness because of the strong resistance to deformation and stiffness. Elastic anisotropy of LaOI γ-Fe is the strongest while that of LaS γ-Fe is the weakest, and the anisotropy is caused by the difference between the shear modulus G in xz plane and that in xy/yz planes. Fe–La chemical bonding in La atom solid solution γ-Fe is the typical metallic bonding but exhibits a certain degree of ionic characteristic, and the ionic characteristic of LaS γ-Fe is larger than that of LaOI γ-Fe and LaTI γ-Fe. Energy barrier for La atom diffuse between neighboring Oct sites is much larger than that between neighboring Tet sites, and from Oct site to Tet site in γ-Fe, which indicates that La atom diffuse between neighboring Oct sites is the most difficult. The reason is that, compared with Tet–Tet and Oct–Tet paths, the interaction between La atom at saddle point and the surrounding Fe atoms along Oct–Oct path is the strongest.


First-principles calculations Solid solution strengthening Electronic structure Interstitial diffusion Energy barrier 



The authors would like to express their gratitude for project funded by Fundamental Research Funds for the Central Universities (FRF-GF-18-003B).


  1. 1.
    Liu RL, Qu YJ, Yan MF, Fu YD (2012) Mechanical and corrosion resistant properties of martensitic stainless steel plasma nitrocarburized with rare earths addition. J Rare Earth 30:826–830CrossRefGoogle Scholar
  2. 2.
    Sartowska B, Piekoszewski J, Waliś L, Senatorski J, Barlak M, Starosta W, Pochrybniak C, Pokorska I (2011) Improvement of tribological properties of stainless steel by alloying its surface layer with rare earth elements using high intensity pulsed plasma beams. Surf Coat Technol 205:S124–S127CrossRefGoogle Scholar
  3. 3.
    Zhu YH, Zhuang J, Yu YS, Zeng XG (2013) Research on anti-corrosion property of rare earth inhibitor for X70 steel. J Rare Earth 31:734–740CrossRefGoogle Scholar
  4. 4.
    Preinfalk C, Morteani G (1989) The industrial applications of rare earth elements, lanthanides, tantalum and niobium. Springer, Berlin, pp 359–370CrossRefGoogle Scholar
  5. 5.
    Jiang MZ, Yu YC, Li H, Ren X, Wang SB (2017) Effect of rare earth cerium addition on microstructures and mechanical properties of low carbon high manganese steels. High Temp Mater Process 36:145–153Google Scholar
  6. 6.
    Ahn JH, Jung HD, Im JH, Jung KH, Moon BM (2016) Influence of the addition of gadolinium on the microstructure and mechanical properties of duplex stainless steel. Mater Sci Eng A 658:255–262CrossRefGoogle Scholar
  7. 7.
    Zhao YY, Wang JF, Zhou S, Wang XD (2014) Effects of rare earth addition on microstructure and mechanical properties of a Fe–15Mn–1.5Al–0.6C TWIP steel. Mater Sci Eng A 608:106–113CrossRefGoogle Scholar
  8. 8.
    Jung H, Kang J, Chun H, Han B (2018) First principles computational study on hydrolysis of hazardous chemicals phosphorus trichloride and oxychloride (PCl3 and POCl3) catalyzed by molecular water clusters. J Hazard Mater 341:457–463CrossRefGoogle Scholar
  9. 9.
    Li YY, Mao CX, Wu YY, Shi YF, Xue L, Li HL, Hu YH (2018) First principles study of the physical properties of Ti3AC2/Zr (A = Si, Al) van der Waals heterojunctions. J Phys Chem Solids 121:298–303CrossRefGoogle Scholar
  10. 10.
    Uğur S, Uğur G, Soyalp F, Ellialtıoğlu R (2009) Electronic structure calculations of rare-earth intermetallic compound YAg using ab initio methods. J Rare Earth 27:664–666CrossRefGoogle Scholar
  11. 11.
    Bian L, Song MX, Zhou TL et al (2009) Band gap calculation and photo catalytic activity of rare earths doped rutile TiO2. J Rare Earth 27:461–468CrossRefGoogle Scholar
  12. 12.
    Blancá ELP (2016) First principle predictions of new crystal structures for hydrogen reservoirs. Int J Hydrog Energy 41:5682–5687CrossRefGoogle Scholar
  13. 13.
    Gupta SK, Pathak N, Ghosh PS, Kadam RM (2017) On the photophysics and speciation of actinide ion in MgAl2O4 spinel using photoluminescence spectroscopy and first principle calculation: a case study with uranium. J Alloys Compd 695:337–343CrossRefGoogle Scholar
  14. 14.
    Sun YL, Song HL, Yang Y, Hu JH, Wu CD, Chen ZY, Wu QH (2015) First-principles study of lithium insertion into Si10H16 cluster. Comput Theor Chem 1056:56–60CrossRefGoogle Scholar
  15. 15.
    Yang J, Huang JH, Ye Z, Fan DY, Chen SH, Zhao Y (2017) First-principles calculations on structural energetics of Cu–Ti binary system intermetallic compounds in Ag–Cu–Ti and Cu–Ni–Ti active filler metals. Ceram Int 43:7751–7761CrossRefGoogle Scholar
  16. 16.
    Liu GQ, Li QW, Qiu NX, He J, Huang Q, Luo K, Lin F, Lin CT, Du SY (2016) Structural, electronic and mechanical properties of (NbxTi1−x)2SC and (NbxZr1−x)2SC (0 ≤ x≤1) from first-principles investigations. Comput. Theor. Chem. 1090:58–66CrossRefGoogle Scholar
  17. 17.
    Kwasniak P, Garbacz H, Kurzydlowski KJ (2016) Solid solution strengthening of hexagonal titanium alloys: restoring forces and stacking faults calculated from first principles. Acta Mater 102:304–314CrossRefGoogle Scholar
  18. 18.
    Yang J, Huang JH, Fan DY, Chen SH, Zhao XK (2016) First-principles investigation on the interaction of Boron atom with Nickel part I: from surface adsorption to bulk diffusion. J Alloys Compd 663:116–122CrossRefGoogle Scholar
  19. 19.
    Yang J, Huang JH, Ye Z, Fan DY, Chen SH, Zhao Y (2017) First-principles investigation on the interaction of Boron atom with nickel part II: absorption and diffusion at grain boundary. J Alloys Compd 708:1089–1095CrossRefGoogle Scholar
  20. 20.
    Vallverdu G, Minvielle M, Andreu N, Gonbeau D, Baraille I (2016) First principle study of the surface reactivity of layered lithium oxides LiMO2 (M = Ni, Mn, Co). Surf Sci 649:46–55CrossRefGoogle Scholar
  21. 21.
    Ceperley DM, Alder BJ (1980) Exchange-correlation potential and energy for density-functional calculation. Phys Rev Lett 45:567–581CrossRefGoogle Scholar
  22. 22.
    Perdew JP, Zunger A (1981) Self-interaction correction to density-functional approximations for many-electron systems. Phys Rev B 23:5048–5079CrossRefGoogle Scholar
  23. 23.
    Perdew JP, Burke K, Ernzerhof M (1996) D. of Physics and NOL 70118 J. Quantum Theory Group Tulane University. Phys Rev Lett 77:3865–3868CrossRefGoogle Scholar
  24. 24.
    Arya A, Carter EA (2003) Structure, bonding, and adhesion at the TiC (100)/Fe (110) interface from first principles. J Chem Phys 118:8982–8996CrossRefGoogle Scholar
  25. 25.
    Elliott RO, Olsen CE, Louie J (1962) Electrical behavior below 300 K of plutonium-rich, delta-phase solid solution alloys containing cerium, aluminum and zinc. J Phys Chem Solids 23:1029–1044CrossRefGoogle Scholar
  26. 26.
    Du YA, Ismer L, Rogal J, Hickel T, Neugebauer J, Drautz R (2011) First-principles study on the interaction of H interstitials with grain boundaries in α- and γ-Fe. Phys Rev B 84:144121CrossRefGoogle Scholar
  27. 27.
    Huang LH, Chen Q, He Y, Tao XM, Cai GM, Liu HS, Jin ZP (2014) Thermodynamic modeling of Fe–Ti–Bi system assisted with key experiments. Calphad 46:34–41CrossRefGoogle Scholar
  28. 28.
    Zhang L, Wang J, Du Y, Hu R, Nash P, Lu XG, Jiang C (2009) Thermodynamic properties of the Al–Fe–Ni system acquired via a hybrid approach combining calorimetry first-principles and CALPHAD. Acta Mater 57:5324–5341CrossRefGoogle Scholar
  29. 29.
    Tokunaga T, Hanaya N, Ohtani H, Hasebe M (2007) Thermodynamic analysis of the Fe–Mn–P ternary phase diagram by combining the first-principles and CALPHAD methods. Mater Sci Forum 561:1899–1902CrossRefGoogle Scholar
  30. 30.
    Acet M, Zähres H, Wassermann EF, Pepperhoff W (1994) High-temperature moment-volume instability and anti-Invar of γ–Fe. Phys Rev B 49:6012–6017CrossRefGoogle Scholar
  31. 31.
    Mattesini M, Ahuja R, Johansson B (2003) Cubic Hf3N4 and Zr3N4: a class of hard materials. Phys Rev B 68:184108CrossRefGoogle Scholar
  32. 32.
    Pugh SF (1954) XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Philos Mag 45:823–843CrossRefGoogle Scholar
  33. 33.
    Yang J, Huang JH, Fan DY, Chen SH (2016) First-principles investigation on the electronic property and bonding configuration of NbC (111)/NbN (111) interface. J Alloys Compd 689:874–884CrossRefGoogle Scholar
  34. 34.
    Kim HJ, Yoo SI (2012) Enhanced low field magnetoresistance in La0.7Sr0.3MnO3–La2O3 composites. J Alloys Compd 521:30–34CrossRefGoogle Scholar
  35. 35.
    Pamuk B, Baima J, Mauri F, Calandra M (2017) Magnetic gap opening in rhombohedral-stacked multilayer graphene from first principles. Phys Rev B 95:075422CrossRefGoogle Scholar
  36. 36.
    Kretschmer S, Komsa HP, Bøggild P, Krasheninnikov AV (2017) Structural transformations in two-dimensional transition-metal dichalcogenide MoS2 under an electron beam: insights from first-principles calculations. J Phys Chem Lett 8:3061–3067CrossRefGoogle Scholar

Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  • Dongyu Fan
    • 1
    Email author
  • Chunning Liu
    • 1
  • Fang Yin
    • 1
  • Zhenguo Hou
    • 1
  • Jian Yang
    • 2
  1. 1.Manufacturing Technology CenterCRRC TANGSHAN CO., LTD.TangshanPeople’s Republic of China
  2. 2.School of Materials Science and EngineeringUniversity of Science and Technology BeijingBeijingPeople’s Republic of China

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