The enthalpies of formation of metastable fee Ag-Cu solid solutions, produced by ball milling of elemental powders, were determined by differential scanning calorimetry. Experimental thermodynamic data for these metastable alloys and for the equilibrium phases are compared with both calculation of phase diagrams (CALPHAD) and atomistic simulation predictions. The atomistic simulations were perf...

The CALPHAD (CALculation of PHAse Diagrams) method provides a powerful tool for the calculation of phase diagrams. It is based on thermodynamic databases gathering information on the relative stabilities of pure substances and mixing properties of alloys. We have added a size dependent contribution to an existing CALPHAD description of the Au-Ge bulk system. The parameters are optimized using c...

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...

The thesis starts by giving a motivation to materials modeling as a way to increase profitability but also a possibility decrease the environmental impact. Fundamental concepts of relevance for this work are introduced, this include the materials genome, ICME and of course the CALPHAD method. As a demonstration promising results obtained by an ICME approach using genetic algorithms and CALPHAD ...

The CALPHAD (calculations of phase diagrams) method is used to examine the effects of applied magnetic fields on the α/γ phase boundary in the Fe–Si system in the paramagnetic state. The reported susceptibility data for pure Fe is first re-evaluated. The contributions to the total Gibbs energy of the ferrite (α) and austenite (γ ) from the external fields are calculated based on the Curie–Weiss...

1. Van Der Geest, A. G. & Kolmogorov, A. N. Stability of 41 metal boron systems at 0 GPa and 30 GPa from first principles. CALPHAD: Comput. Coupling Phase Diagrams Thermochem. 46, 184-204 (2014). 2. Nguyen,M. C., Zhao, X.,Wang, C. Z. &Ho, K.M. New Be-intercalated hexagonal boron layer structure of BeB2.RSCAdv 4, 15061-15065 (2014). SUBJECT AREAS: STRUCTURAL MATERIALS STRUCTURE OF SOLIDS AND LIQ...

A thermodynamic dataset was developed for the quinary Ti-Si-B-C-N system. The phase modeling includes all carbides, nitrides, carbonitrides, borides and silicdes which can be used as high temperature structural materials. The CALPHAD approach is used to calculate high-temperature phase reactions in the ternary and quaternary subsystems. The phase stabilities can be derived. All types of phase d...