| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Ipser, Herbert
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (23/23 displayed)
- 2019The Ternary Bi-Mn-Sb Phase Diagram and the Crystal Structure of the Ternary Τ Phase Bi0.8MnSb0.2citations
- 2018BiMn: Synthesis, separation by centrifugation, and characterizationcitations
- 2016Experimental Investigation of the Binary Mn-Sb Phase Diagramcitations
- 2015Sn-Ag-Cu nanosolderscitations
- 2015Phase equilibria and structural investigations of the general NiAs-type in the ternary system Ni-Pt-Sncitations
- 2015AuNi3Si6 and Au2Ni4Si7: Two New Structure Types Related to the CaF2-Type Structurecitations
- 2015Thermodynamic modelling of the general NiAs-type structure: A study of first principle energies of formation for binary Ni-containing B8 compoundscitations
- 2015Experimental investigation of the ternary system Ni-Pd-Sn with special focus on the B8-type phasecitations
- 2014Phase equilibria and structural investigations of the general NiAs-type in the ternary system Ni-Sn-Tecitations
- 2014Enthalpies of formation of Cd-Pr intermetallic compounds and thermodynamic assessment of the Cd-Pr systemcitations
- 2009Synthesis and structural characterization of ternary compounds belonging to the series RE2+mNi4+mAl15+4m (RE = rare earth metal)citations
- 2009Synthesis of Single-Phase Sn3P4 by an isopiestic methodcitations
- 2007Thermodynamics and Nonstoichiometry in the D03 Compound Ni3Sb
- 2004The Al-Ni-Si phase diagram. Part II: Phase equilibria between 33.3 and 66.7 at.% Ni
- 2004Thermodynamic investigations in the lanthanum-cadmium systemcitations
- 2003Ni, Pd, or Pt as contact materials for GaSb and InSb semiconductors: Phase diagrams
- 2003The Al-Ni-Si phase diagram between 0 and 33.3 at.% Ni
- 2003Fractional site occupation of Hf5-xNbxGe4: Crystallographic investigation and thermodynamic modeling
- 2002The Ternary Compounds Pd13ln5.25Sb3.75 and Pdln1.26Sb0.74: Crystal Structure and Electronic Structure Calculationscitations
- 2002The binary system In-Ir: A new investigation of phase relationships, crystal structures, and enthalpies of mixingcitations
- 2002Contact materials for GaSb and InSb: A phase diagram approach
- 2000Phase relationships in the ternary Ga-Ni-Sb systemcitations
- 2000Al-V phase diagram between 0 and 50 atomic percent vanadium
Places of action
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article
Thermodynamic modelling of the general NiAs-type structure: A study of first principle energies of formation for binary Ni-containing B8 compounds
Abstract
<p>Abstract Energies of formation of binary Ni-containing compounds with NiAs (B8)-type structure were calculated using ab-initio density functional theory. Structural relaxations and calculation of the total energies of the binary structures NiX<sub>2</sub> as CdI<sub>2</sub>-type structure, NiX as NiAs-type structure and Ni<sub>2</sub>X as Ni<sub>2</sub>In-type structure (with X= Al, Ga, In, Si, Ge, Sn, As, Sb, Bi, Se, Te) were done using the projector augmented wave (PAW) method with a generalised gradient approximation (GGA). Overall, the calculated values are in good agreement with comparable experimental literature data. General trends of the lattice parameters and the energies of formation are discussed in detail. Nearly all of the calculated compounds are thermodynamically stable compared to the elements at zero Kelvin, although not all of them are present in the equilibrium phase diagrams. According to a recent investigation of the system Ni-Sn-Te, continuous solid solutions from CdI<sub>2</sub>-type, over NiAs-type, up to Ni<sub>2</sub>In-type regions are possible. Hence, a modified sublattice model according to the compound energy formalism within Calphad is proposed to give this possibility consideration. The use of the calculated energies of formation at 0 K as endmember energies within this model is discussed.</p>