Non-Stoichiometry and Calphad Modeling of Frank-Kasper Phases

نویسنده

  • Jean-Marc Joubert
چکیده

One of the many singularities of Frank-Kasper phases is their ability to accommodate extremely large composition ranges by atom mixing on the different sites of the crystal structures. This phenomenon will be reviewed in the present paper with special emphasis on the experimental demonstration of this phenomenon, the theoretical calculation of disordered structures and the modeling of these phases.

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Modeling of Anaerobic Digestion of Complex Substrates

A structured mathematical model of anaerobic conversion of complex organic materials in non-ideally cyclic-batch reactors for biogas production has been developed. The  model is based on multiple-reaction stoichiometry (enzymatic hydrolysis, acidogenesis, acetogenesis and methanogenesis), microbial growth kinetics, conventional material balances in the liquid and gas phases for a cyclic-bat...

متن کامل

Linking First-Principles Energetics to CALPHAD: An Application to Thermodynamic Modeling of the Al-Ca Binary System

First-principles (FP) energetics of both the constituent elements and the compounds in the Al-Ca binary system are used in the CALPHAD (CALculation of PHase Diagrams) approach of thermodynamic modeling. First-principles calculations are performed using both an all-electron full-potential linearized augmented plane-wave method, as well as an ultrasoft pseudopotential/plane wave method. We perfor...

متن کامل

Ab initio-aided CALPHAD thermodynamic modeling of the Sn-Pb binary system under current stressing

Soldering is an ancient process, having been developed 5000 years ago. It remains a crucial process with many modern applications. In electronic devices, electric currents pass through solder joints. A new physical phenomenon--the supersaturation of solders under high electric currents--has recently been observed. It involves (1) un-expected supersaturation of the solder matrix phase, and (2) t...

متن کامل

First-principles calculations and thermodynamic modeling of the Ni–Mo system

The phase equilibria and thermodynamic properties of the Ni–Mo system were analyzed by combining a first-principles approach and calculation of phase diagram (CALPHAD) technique. The first-principles calculation results indicate that Ni2Mo and Ni8Mo are stable in addition to Ni3Mo and Ni4Mo, and -NiMo is not stable at 0 K, both in contradiction to the existing phase relationships in the Ni–Mo s...

متن کامل

Sphericity and symmetry breaking in the formation of Frank-Kasper phases from one component materials.

Frank-Kasper phases are tetrahedrally packed structures occurring in numerous materials, from elements to intermetallics to self-assembled soft materials. They exhibit complex manifolds of Wigner-Seitz cells with many-faceted polyhedra, forming an important bridge between the simple close-packed periodic and quasiperiodic crystals. The recent discovery of the Frank-Kasper σ-phase in diblock and...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2012