This book focuses on the role of modeling in the design of alloys and intermetallic compounds. It includes an introduction to the most important and most used modeling techniques, such as CALPHAD and ab-initio methods, as well as a section devoted to the latest developments in applications of alloys. The book emphasizes the correlation between modeling and technological developments while discussing topics such as wettability of Ultra High Temperature Ceramics by metals, active brazing of diamonds to metals in cutting tools, surface issues in medicine, novel Fe-based superconductors, metallic glasses, high entropy alloys, and thermoelectric materials.
Table of Contents
MODELING TECHNIQUES AND PREDICTION OF PROPERTIES
Computational Thermodynamics: From Experiments to Applications
A. Watson, A. Kroupa, A. Dinsdale, J. Vrestal, P. Broz and A. Zemanova
Thermophysical Properties of Metallic Alloys from Ab Initio Methods and Applications to Thermodynamic Modeling
The Formation Volume in Rare Earth Intermetallic Systems: A Representation by Means of Atomic Physical Quantities
M. Pani and F. Merlo
ROLE OF MODELING ON THE DESIGN OF ALLOYS AND INTERMETALLIC COMPOUNDS
Metal-Ceramic Interactions in Brazing Ultra High Temperature Diboride Ceramics
Fabrizio Valenza, Cristina Artini, Sofia Gambaro, Maria Luigia Muolo and Alberto Passerone
Metal Surfaces in Medicine: Current Knowledge of Properties, Modeling and Biological Response
S. Spriano, S.Ferraris, C.Balagna and M. Cazzola
Fe-based Superconductors: Crystallochemistry, Band Structure and Phase Diagrams
Electronic and Magnetic Properties of Highly Disordered Fe-based Frank Kasper-Phases in View of First Principles Calculation and Experimental Study
J. Cieslak and J. Tobola
Atomistic Modeling to Design Favored Compositions for the Metallic Glass Formation
J.B. Liu, J.H. Li and B.X. Liu
Shape Memory Alloys: Constitutive Modeling and Engineering Simulations
G. Scalet and F. Auricchio
Prediction of the Thermoelectric Properties of Half-Heusler Phases from the Density Functional Theory
V.V. Romaka, P.F. Rogl, R. Carlini and C. Fanciulli
Skutterudites for Thermoelectric Applications: Properties, Synthesis and Modeling
R. Carlini, C. Fanciulli, P. Boulet, M.C. Record, V.V. Romaka and P.F. Rogl
Cristina Artini, Ph.D. Department of Chemistry and Industrial Chemistry, University of Genova, and CNR-IENI. Since June 2013: Researcher at the Department of Chemistry and Industrial Chemistry of the University of Genova. From 2010 to 2013: Researcher at National Research Council (CNR) – Institute for Energetics and Interphases, Department of Genoa, Italy. From 2004 to 2010: Post Doc Researcher at the University of Genoa.
Received Ph.D. in Chemistry at the University of Genoa on May 6th, 2004. Thesis was titled “Correlations between structure and properties with regard to the appearance of high temperature superconductivity in ruthenium based oxides,” supervised by Prof. G.A. Costa. On October 27th, 2000, received degree in Chemistry cum laude at the University of Genoa. Thesis was “Correlations between superconductivity and structure: the anti-K2NiF4 structure” supervised by Prof. G.A. Costa.
The author and co-author of 36 articles in international journals with referee, author of one invited chapter and 2 chapters in books, and has been invited to speak at several international conferences. A reviewer for international journals, such as Journal of Solid State Chemistry, Materials Chemistry and Physics, Journal of Rare Earths, Journal of Thermal Analysis and Calorimetry. Awarded in 2013 with the Certificate of Excellence in Reviewing by Journal of Solid State Chemistry. Member of the Italian Chemical Society (SCI).