First-principles calculations as a new tool in steel research

• Great scepticism over the earliest applications of the first-principles theory to the calculation of the ground state properties of real systems in the 70’s and 80’s has gradually turned into a widespread belief in its quantitative accuracy and predictive power, due to a great number of successful applications to very different systems and problems, so that several leading materials manufacturing companies have initiated first-principles based research programs aimed at design of new materials. However, the role of first-principles calculations in the design process, and, most importantly, their potential, remain quite obscure. We therefore try to give a “balanced” view on the possibilities of first-principles calculations, not only telling success stories, but also discussing their problems and limitations. Then, we demonstrate uniqueness of the information that can be obtained using first-principles methods. Thus we determine their place among the traditional research methods and tools in materials science. In order to show the capabilities of first-principles calculations, we present some recent applications of first-principles methods to investigation of the thermodynamic and kinetic properties of austenitic (including high-nitrogen) and ferritic steels, at the atomic level. Finally, we indicate problems, related to steel research and development, where first-principles methods (together with other experimental or theoretical techniques) can lead to substantial progress or even breakthroughs.

Ämnesord

TEKNIK OCH TEKNOLOGIER  -- Materialteknik -- Metallurgi och metalliska material (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Materials Engineering -- Metallurgy and Metallic Materials (hsv//eng)

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