Molecular dynamic modeling of the biaxial strain effect on hydrogen solubility in Bcc Fe using EAM potentials
DOI:
https://doi.org/10.14529/met160206Keywords:
molecular dynamics, hydrogen solution energy, bcc FeAbstract
The complex of negative effects of hydrogen on metal is termed hydrogen degradation. The processes of hydrogen degradation considerably depend on the characteristics of hydrogen diffusion and solubility in a specific material. Many manufactured articles keep their residual stresses during production (e.g. welded pipes and seams, supporting girders). In this case dependences of solubility and diffusivity of hydrogen on temperature and applied stress are of particular value for the prediction of hydrogen degradation. This paper presents the results of MD tests performed with Carter EAM potentials for the reproduction of general energy characteristics, namely hydrogen solution energy and diffusion barrier values, that are well examined with ab initio methods. The research on the relation between the hydrogen solution energy and the biaxial strain was also carried out. Of great interest is the capability of Carter potential to reproduce the hydrogen jump from tetrahedral to octahedral interstices of bcc Fe under the influence of the biaxial strains. Simulation results are compared with previous ab initio calculations and are in good agreement. Carter's potential B is capable of reproducing hydrogen transition from tetrahedral to octahedral interstices under biaxial stress.
References
Archakov Yu.I. Vodorodnaya korroziya stali (Hydrogen Corrosion of Steel). Moscow, Metallurgiya Publ., 1985. 192 p.
Hydrogen Embrittlement of Metals]. Moscow, Metallurgiya Publ., 1985. 218 p.
Gaseous Hydrogen Embrittlement of Materials in Energy Technologies. Vol. 1. The Problem, Its Characterisation and Effects on Particular Alloy Classes. Somerday B.P., Gangloff R.P. (Eds.). Philadelphia, Woodhead Publishing Ltd., 2012. 500 p. DOI: 10.1533/9780857095374
Gaseous Hydrogen Embrittlement of Materials in Energy Technologies. Vol. 2. Mechanisms, Modelling and Future Developments. Somerday B.P., Gangloff R.P. (Eds.). Philadelphia, Woodhead Publishing Ltd., 2012. 840 p. DOI: 10.1533/9780857093899
Fukai Y. The Metal–Hydrogen System. Berlin et al., Springer Verlag, 2005. 500 p.
Kiuchi K., McLellan R.B. The Solubility and Diffusivity of Hydrogen in Well-Annealed and Deformed Iron. Acta Metallurgica, 1983, vol. 31, no. 7, pp. 961–984. DOI: 10.1016/0001-6160(83)90192-X
Fujita F.E. The Role of Hydrogen in the Fracture of Iron and Steel. Trans. Japan Inst. Metals, 1976, vol. 17, pp. 232–238. DOI: 10.2320/matertrans1960.17.232
Panasyuk V.V., Andreikiv A.E., Kharin V.S. A Model of Crack Growth in Deformed Metals under the Action of Hydrogen. Materials Science, 1987, vol. 23, no. 2, pp. 111–124. DOI: 10.1007/BF00718130
Tkachov V.I. Mechanism of Reversible Effect of Hydrogen on Mechanical Properties of Steel. Materials Science, 1999, vol. 35, no. 4, pp. 477–484. DOI: 10.1007/BF02365744
Zhou H.B., Jin S., Zhang Y., Lu G.H., Liu F. Anisotropic Strain Enhanced Hydrogen Solubility in bcc Metals: The Independence on the Sign of Strain. Physical Review Letters, 2012, vol. 109, no. 13, 135502. DOI: 10.1103/PhysRevLett.109.135502
Ramasubramaniam A., Itakura M., Carter E.A. Interatomic Potentials for Hydrogen in α-Iron Based on Density Functional Theory. Physical Review B, 2009, vol. 79, no. 17, 174101. DOI: 10.1103/PhysRevB.79.174101
Paxton A.T., Elsasser C. Electronic Structure and Total Energy of Interstitial Hydrogen in Iron: Tight-Binding Models. Physical Review B, 2010, vol. 82, no. 23, 235125. DOI: 10.1103/PhysRevB.82.235125
Hayward E., Fu C.C. Interplay Between Hydrogen and Vacancies in α-Fe. Physical Review B, 2013, vol. 87, no. 17, 174103. DOI: 10.1103/PhysRevB.87.174103
Plimpton S. Fast Parallel Algorithms for Short-Range Molecular Dynamics. Journal of Computational Physics, 1995, vol. 117, pp. 1–19. DOI: 10.1006/jcph.1995.1039
Jiang D.E., Carter E.A. Diffusion of Interstitial Hydrogen into and Through bcc Fe from First Principles. Physical Review B, 2004, vol. 70, no. 6, 064102. DOI: 10.1103/PhysRevB.70.064102
Hirth J.P. Effects of Hydrogen on the Pro¬perties of Iron and Steel. Metallurgical Transactions A, 1980, vol. 11, no. 6, pp. 861–890. DOI: 10.1007/BF02654700
