Computational Quantum Mechanics for Materials Engineers: The EMTO Method and Applications
Traditionally, new materials have been developed by empirically correlating their chemical composition, and the manufacturing processes used to form them, with their properties. Until recently, metallurgists have not used quantum theory for practical purposes. However, the development of modern density functional methods means that today, computational quantum mechanics can help engineers to identify and develop novel materials. “Computational Quantum Mechanics for Materials Engineers” describes new approaches to the modelling of disordered alloys that combine the most efficient quantum-level theories of random alloys with the most sophisticated numerical techniques to establish a theoretical insight into the electronic structure of complex materials such as stainless steels, Hume-Rothery alloys and silicates. The practical success of these approaches to applications in all of these areas are covered in detail. The new EMTO-CPA method is detailed, including its application in alloys to model structural stability and elastic properties of random alloys of arbitrary composition and the effect of alloying elements on elastic stiffnesses stacking fault energies and structural parameters. The EMTO-CPA method makes new approaches to computational alloy design feasible. “Computational Quantum Mechanics for Materials Engineers” shows how the technique will soon allow materials engineers to become “quantum blacksmiths”. “Computational Quantum Mechanics for Materials Engineers” will interest researchers and postgraduate students in materials science and engineering, solid-state physics and applied quantum mechanics.
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Computational Quantum Mechanics for Materials Engineers: The EMTO Method and ...
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accuracy AgZn alloy component approximation atomic radii austenitic average axial ratio Bohr Brillouin zone bulk modulus charge density cluster computed concentration convergence corresponding crystal structure cubic dependence elastic constants electron EMTO calculations EMTO method EMTO results EMTO-GGA energy derivative energy functional Equation equilibrium atomic equilibrium volume exact muffin-tin orbitals experimental data expt FeCrNi alloys Fermi level Figure FP-LMTO full-potential Green function hard sphere hexagonal integral Kohn−Sham lattice constant layer logarithmic derivative lsmax Madelung muffin-tin discontinuity multipole moments obtained orthorhombic parameters phase Phys potential sphere pressure properties pseudopotential random alloys relaxation screened spherical waves Section self-consistent shape function shear modulus single-electron slope matrix sphere radius spherical cell stacking fault energy supercell surface energy surface stress technique temperature theoretical total energy transition metals unit cell Wigner−Seitz cell
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Page viii - Acknowledgements The Swedish Research Council, the Swedish Foundation for Strategic Research and the Royal Swedish Academy of Sciences are acknowledged for financial support. Part of this work was supported by the research project OTKA T046773 of the Hungarian Scientific Research Fund and by the Hungarian Academy of Science. Other parts of this research were performed when one of the authors (BJ...