Stainless steel optimization from quantum mechanical calculations

Alloy steel design has always faced a central problem: designing for a specific property very rarely produces a simultaneous significant improvement in other properties1,2. For instance, it is difficult to design a material that combines high values of two of the most important mechanical characteristics of metals, hardness and ductility. Here we use the most recent quantum theories of random alloys3 to address a similar problem in the design of austenitic stainless steels, namely, to combine high mechanical characteristics with good resistance against localized corrosion. We show that an optimal combination of these basic properties can be achieved in alloys within the compositional range of commercial stainless steels. We predict, first, that Fe58Cr18Ni24 alloys possess an intermediate hardness combined with improved ductility and excellent corrosion resistance, and, second, that osmium and iridium alloying additions will further improve the basic properties of this outstanding class of alloy steels.

[1]  G. M. Stocks,et al.  The “disordered local moment” picture of itinerant magnetism at finite temperatures , 1984 .

[2]  Richard J. Chater,et al.  Why stainless steel corrodes , 2002, Nature.

[3]  S. Pugh.  XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals , 1954 .

[4]  H. Ledbetter,et al.  Molybdenum effect on Fe–Cr–Ni-alloy elastic constants , 1988 .

[5]  P. Hohenberg,et al.  Inhomogeneous Electron Gas , 1964 .

[6]  K. Gschneidner.  Physical Properties and Interrelationships of Metallic and Semimetallic Elements , 1964 .

[7]  B. Johansson,et al.  Elastic property maps of austenitic stainless steels. , 2002, Physical review letters.

[8]  Levente Vitos,et al.  Total-energy method based on the exact muffin-tin orbitals theory , 2001 .

[9]  R. I. Taylor,et al.  A quantitative demonstration of the grain boundary diffusion mechanism for the oxidation of metals , 1982 .

[10]  Scheffler,et al.  Reconstruction mechanism of fcc transition metal (001) surfaces. , 1993, Physical review letters.

[11]  Henry E. Bass,et al.  Handbook of Elastic Properties of Solids, Liquids, and Gases , 2004 .

[12]  A. Vijh.  The dependence of the pitting potentials of aluminum alloys on the solid-state cohesion of the alloying metals , 1994 .

[13]  A. Majumdar,et al.  Magnetic phase diagram of Fe 80-x Ni x Cr 20 (10<=x<=30) alloys , 1984 .

[14]  G. B. Olson,et al.  Designing a New Material World , 2000, Science.

[15]  J. Kollár,et al.  The surface energy of metals , 1998 .

[16]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[17]  Paul Soven,et al.  Coherent-Potential Model of Substitutional Disordered Alloys , 1967 .

[18]  Wills,et al.  Trends of the elastic constants of cubic transition metals. , 1992, Physical review letters.

[19]  B. Johansson,et al.  Anisotropic lattice distortions in random alloys from first-principles theory. , 2001, Physical review letters.

[20]  A. Vijh.  The pitting corrosion potentials of metals and surface alloys in relation to their solid state cohesion , 1988 .

[21]  D. G. Clerc.  Mechanical hardness and elastic stiffness of alloys: semiempirical models 1 Contribution of NIST—an agency of the U.S. Government. Not Subject to Copyright in the United States 1 , 1999 .

[22]  H. Ledbetter,et al.  Molybdenum effect on volume in Fe-Cr-Ni alloys , 1988 .

[23]  H. Ledbetter,et al.  Mechanical hardness: A semiempirical theory based on screened electrostatics and elastic shear , 1998 .

[24]  E. McCafferty,et al.  Oxide networks, graph theory, and the passivity of binary alloys , 2002 .