Mechanical properties of structural materials from first-principles

Current Opinion in Solid State and Materials Science

Volumn 10, Issue 1, 2006, Pages 19-25

  Hu, Qing Miao ^a   Yang, Rui ^a  

^a INSTITUTE OF METAL RESEARCH   (China)

Author keywords

Elastic modulus; First principles methods; Ideal strength; Lattice defects; Mechanical properties

Indexed keywords

ALLOYS; CREEP; ELASTIC MODULI; ELECTRONIC STRUCTURE; MATERIALS SCIENCE;

COMPUTATIONAL MATERIALS DESIGN; FIRST PRINCIPLES METHODS; IDEAL STRENGTH; LATTICE DEFECTS;

BUILDING MATERIALS;

EID: 33750441867     PISSN: 13590286     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cossms.2006.02.002     Document Type: Article

References (68)

1. Dreizler R.M., and Gross E.K.U. Density functional theory (1998), Springer, Berlin
2. Clatterbuck D.M., Chrzan D.C., and Morris Jr. J.W. The ideal strength of iron in tension and shear. Acta Mater 51 (2003) 2271-2283
3. Clatterbuck D.M., Krenn C.R., Cohen M.L., and Morris Jr. J.W. Phonon instabilities and the ideal strength of aluminum. Phys Rev Lett 91 (2003) 135501
4. Yashiro K., Oho M., and Tomita Y. Ab initio study of the lattice instability of silicon and aluminum under [0 0 1] tension. Comput Mater Sci 29 (2004) 397-406
5. Ogata S., Li J., and Yip S. Ideal pure shear strength of aluminum and copper. Science 298 (2002) 807-811
6. 3(V, Ti). Phys Rev B 71 (2005) 024101
7. Li T., Morris Jr. J.W., and Chrzan D.C. Ideal strength of B2 transition-metal aluminides. Phys Rev B 70 (2004) 054107
8. 4. Acta Mater 52 (2004) 233-238
9. 4 to 68 GPa. Phys Rev B 72 (2005) 014102
10. Ogata S., Li J., Hirosaki N., Shibutani Y., and Yip S. Ideal shear strain of metals and ceramics. Phys Rev B 70 (2004) 104104
11. Lu G.H., Deng S.H., Wang T.M., Kohyama M., and Yamamoto R. Theoretical tensile strength of an Al grain boundary. Phys Rev B 69 (2004) 134106
12. Mehl M.J., Klein B.M., and Papaconstantopoulos D.A. First principles calculations of elastic properties of metals. In: Westbrook J.H., and Fleischer R.L. (Eds). Intermetallic compounds: principles and practice (1994), John Wiley and Sons, London 195-210
13. 2 Laves phase compounds. Philos Mag 84 (2004) 3133-3144
14. 2(Zr, Nb) Laves alloys. Acta Mater 53 (2005) 1459-1466
15. 2. Phys Rev B 72 (2005) 054440
16. Mayer B., Methfessel M., Schott M., and Schmidt P.C. Theoretical study of the elastic constants of off-stoichiometric alloys. Intermetallics 12 (2004) 333-339
17. Yu R., and Zhang X.F. Family of noble metal nitrides: first principles calculations of the elastic stability. Phys Rev B 72 (2005) 054103
18. Wu Z.G., Chen X.J., Struzhkin V.V., and Cohen R.E. Trends in elasticity and electronic structure of transition-metal nitrides and carbides from first principles. Phys Rev B 71 (2005) 214103
19. Huang X.Y., Naumov I., and Rabe K.M. Phonon anomalies and elastic constants of cubic NiAl from first principles. Phys Rev B 70 (2004) 064301
20. 3X compounds. Phys Lett A 331 (2004) 400-403
21. Soven P. Coherent-potential model of substitutional disordered alloys. Phys Rev 156 (1967) 809-813
22. Soven P. Contribution to the theory of disordered alloys. Phys Rev 178 (1969) 1136-1144
23. Vitos L., Abrikosov I.A., and Johansson B. Anisotropic lattice distortions in random alloys from first-principles theory. Phys Rev Lett 87 (2001) 156401
24. Vitos L. Total energy method based on the exact muffin-tin orbitals theory. Phys Rev B 64 (2001) 014107
25. Vitos L., Korzhavyi P.A., and Johansson B. Stainless steel optimization from quantum mechanical calculations. Nature Mater 2 (2002) 25-28
26. Vitos L., Korzhavyi P.A., and Johansson B. Elastic property maps of austenitic stainless steels. Phys Rev Lett 88 (2002) 155501
27. x random alloys. Phys Rev B 71 (2005) 014201
28. Hill R. The elastic behaviour of a crystalline aggregate. Proc Phys Soc A 65 (1952) 349-354
29. Gschneider K., et al. A family of ductile intermetallic compounds. Nature Mater 2 (2003) 587-590
30. Morris J.R., et al. Ab initio calculation of bulk and defect properties of ductile rare-earth intermetallic compounds. Acta Mater 52 (2004) 4849-4857
31. Pugh S.F. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Philos Mag 45 (1954) 823-843
32. Ikehata H., et al. First-principles calculations for development of low elastic modulus Ti alloys. Phys Rev B 70 (2004) 174113
33. Saito T., et al. Multifunctional alloys obtained via a dislocation-free plastic deformation mechanism. Science 300 (2003) 464-467
34. Souvatzis P., Katsnelson M.I., Simak S., Ahuja R., and Eirksson O. First-principles prediction of superplastic transition-metal alloys. Phys Rev B 70 (2004) 012201
35. Ding Z.N., Zhou S.J., and Zhao Y.S. Hardness and fracture toughness of brittle materials: a density functional theory study. Phys Rev B 70 (2004) 184117
36. Hoshino T., Asato M., Zeller R., and Dederichs P.H. Full-potential KKR calculations of vacancies in Al: screening effect and many-body interactions. Phys Rev B 70 (2004) 094118
37. Krachler R., and Ipser H. Triple-defect complexes in the B2 intermetallic compound NiAl. Phys Rev B 70 (2004) 054113
38. Hu Q.M., Yang R., Hao Y.L., Xu D.S., and Li D. Concentrated point defects in and order-disorder transition temperature of intermetallic compounds. Phys Rev Lett 92 (2004) 185505
39. 4 ceramics. Phys Rev B 70 (2004) 144108
40. Ven der Van A., and Ceder G. Vacancies in ordered and disordered binary alloys treated with the cluster expansion. Phys Rev B 71 (2005) 054102
41. Hu Q.M., Xu D.S., and Li D. First-principles investigations of solute-vacancy interaction energy and its effect on the creep properties of α-titanium. Philos Mag A 81 (2001) 2809-2821
42. Hu Q.M., Xu D.S., Yang R., and Li D. First-principles investigations of ordering in binary α-Ti solid solutions. Philos Mag 83 (2003) 217-229
43. Frederiksen S.L., and Jacobsen K. Density functional theory of screw dislocation core structure in bcc metals. Philos Mag 83 (2003) 365-375
44. Yan J.A., Wang C.Y., and Wang S.Y. Generalized-stacking-fault energy and dislocation properties in bcc Fe: a first-principles study. Phys Rev B 70 (2004) 174105
45. Woodward C., and Rao S.I. Ab-initio simulation of (a/2)〈1 1 0〉 screw dislocation in γ-TiAl. Philos Mag 84 (2004) 401-413
46. Schoeck G. The Peierls model: progress and limitations. Mater Sci Eng A 400-401 (2005) 7-17
47. Woodward C. First-principles simulations of dislocation cores. Mater Sci Eng A 400-401 (2005) 59-67 A review
48. Shen C., and Wang Y. Incorporation of γ-surface to phase field model of dislocations: simulating dislocation dissociation in fcc crystals. Acta Mater 52 (2004) 683-691
49. Bernstein N., and Tadmor E.B. Tight-binding calculations of stacking energies and twinnability in fcc metals. Phys Rev B 69 (2004) 094116
50. Tadmor E.B., and Bernstein N. A first-principles measure for the twinnability of FCC metals. J Mech Phys Solids 52 (2004) 2507-2519
51. Medvedeva N.I., Gornostyrev Y.N., and Freeman A.J. Electronic origin of solid solution softening in bcc molybdenum alloys. Phys Rev Lett 94 (2005) 136402
52. Liu X.G., Wang X.W., Wang J.Y., and Zhang H.Y. First-principles investigation of Mg segregation at Σ11(1 1 3) grain boundaries in Al. J Phys: Condens Matter 17 (2005) 4301-4308
53. Braithwaite J.S., and Rez P. Grain boundary impurities in iron. Acta Mater 53 (2005) 2715-2726
54. Wang S.Y., Wang C.Y., and Zhao D.L. Effect of double boron impurities on the alpha-iron grain boundary cohesion. J Alloys Compd 368 (2004) 308-311
55. Kim M., Geller C.B., and Freeman A.J. The effect of interstitial N on grain boundary cohesive strength in Fe. Scripta Mater 50 (2004) 1341-1343
56. Yang R., Huang R.Z., Wang Y.M., Ye H.Q., and Wang C.Y. The effects of 3d alloying elements on grain boundary cohesion in gamma-iron: a first principles study on interface embrittlement due to the segregation. J Phys: Condens Matter 15 (2003) 8339-8349
57. Yamaguchi M., Shiga M., and Kaburaki H. Grain boundary decohesion by impurity segregation in a nickel-sulfur system. Science 307 (2005) 393-397
58. Yamaguchi M., Shiga M., and Kaburaki H. Response to comment on 'Grain boundary decohesion by impurity segregation in a nickel-sulfur system. Science 309 (2005) 1677d
59. Geng W.T., Wang J.S., and Olson G.B. Comment on 'Grain boundary decohesion by impurity segregation in a nickel-sulfur system. Science 309 (2005) 1677
60. Yamaguchi M., Shiga M., and Kaburaki H. Energetics of segregation and embrittling potency for non-transition elements in the Ni Σ5(0 1 2) symmetrical tilt grain boundary: a first-principles study. J Phys: Condens Matter 16 (2004) 3933-3956
61. Siegel D.J., and Hamilton J.C. Computational study of carbon segregation and diffusion within a nickel grain boundary. Acta Mater 53 (2005) 87-96
62. Schweinfest R., Paxton A.T., and Finnis M.W. Bismuth embrittlement of copper is an atomic size effect. Nature 432 (2004) 1008-1011
63. Duscher G., Chisholm M.F., Alber U., and Ruhle M. Bismuth-induced embrittlement of copper grain boundaries. Nature Mater 3 (2004) 621-626
64. 3Al. Phys Rev B 67 (2003) 224203
65. 3: a density-functional-theory study. J Am Ceram Soc 88 (2005) 1-14
66. 3. Acta Mater 53 (2005) 403-410
67. Rice J.R., and Wang J.S. Embrittlement of interfaces by solute segregation. Mater Sci Eng A 107 (1989) 23-40
68. Geng W.T., Freeman A.J., Olson G.B., Tateyama Y., and Ohno T. Hydrogen-promoted grain boundary embrittlement and vacancy activity in metals: insights from ab initio total energy calculations. Metall Trans 46 (2005) 756-760