Thermodynamic modeling and first-principles calculations of the Mo–O system

Zhang, C.; Gao, M. C.; Yang, Ying; Zhang, F

doi:10.1016/j.calphad.2013.12.006

Cited by 37 publications

(24 citation statements)

References 50 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In this database, the substitutional solution model describes the disordered solution phases, such as A1 and A2; the ordered intermetallic phases, such as sigma and B2, are described by the compound-energy formalism, and the line compounds are described by the stoichiometric model. Details of these thermodynamic models can be found in References [52,53], and will not be repeated here. It should also be pointed out that the Gibbs energy of all the phases in the 5-component system were obtained from those of binaries and ternaries [50], and no thermodynamic model parameters were optimized using the experimental data of the present work for the 5-component system.…”

Section: Thermodynamic Modelingmentioning

confidence: 98%

Tensile ductility of an AlCoCrFeNi multi-phase high-entropy alloy through hot isostatic pressing (HIP) and homogenization

Tang

Senkov

Parish

et al. 2015

Materials Science and Engineering: A

222

View full text Add to dashboard Cite

The microstructure and phase composition of an AlCoCrFeNi high-entropy alloy (HEA) were studied in as-cast (AlCoCrFeNi-AC, AC represents as-cast) and homogenized (AlCoCrFeNi-HP, HP signifies hot isostatic pressed and homogenized) conditions. The AlCoCrFeNi-AC ally has a dendritrical structure in the consisting primarily of a nano-lamellar mixture of A2 [disorder body-centered-cubic (BCC)] and B2 (ordered BCC) phases, formed by an eutectic reaction. The homogenization heat treatment, consisting of hot isostatic pressed for 1 hour at 1,100 °C, 207 MPa and annealing at 1,150 °C for 50 hours, resulted in an increase in the volume fraction of the A1 phase and formation of a Sigma () phase. Tensile properties in ascast and homogenized conditions are reported at 700 °C. The ultimate tensile strength was virtually unaffected by heat treatment, and was 396 ± 4 MPa at 700 °C. However, 2 homogenization produced a noticeable increase in ductility. The AlCoCrFeNi-AC alloy showed a tensile elongation of only 1.0 %, while after the heat-treatment, the elongation of AlCoCrFeNi-HP was 11.7 %. Thermodynamic modeling of non-equilibrium and equilibrium phase diagrams for the AlCoCrFeNi HEA gave good agreement with the experimental observations of the phase contents in the AlCoCrFeNi-AC and AlCoCrFeNi-HP. The reasons for the improvement of ductility after the heat treatment and the crack initiation subjected to tensile loading were discussed.

show abstract

Section: Thermodynamic Modelingmentioning

confidence: 98%

Tensile ductility of an AlCoCrFeNi multi-phase high-entropy alloy through hot isostatic pressing (HIP) and homogenization

Tang

Senkov

Parish

et al. 2015

Materials Science and Engineering: A

222

View full text Add to dashboard Cite

show abstract

“…Refs. [8][9][10][11], it is now state of the art to combine first principle calculations with experiments to develop physically meaningful thermodynamic models.…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic modelling of the general NiAs-type structure: A study of first principle energies of formation for binary Ni-containing B8 compounds

Jandl

Ipser

Richter

2015

Calphad

View full text Add to dashboard Cite

“…Two main principal oxide phases are found to be MoO 2 and MoO 3 ; 7 however, non-stoichiometric and more complex structures are also predicted by the Mo-O phase diagram. 17 Until now, only few investigations have been reported on the as-deposited (at room temperature) amorphous MoO x films with low surface roughness, which could be very beneficial for applications when, e.g., low process temperature and/or uniform charge transport at the inorganic/organic interface is needed.…”

mentioning

confidence: 99%

Tuning the optoelectronic properties of amorphous MoOx films by reactive sputtering

Cauduro

Fabrim

Ahmadpour

et al. 2015

Applied Physics Letters

View full text Add to dashboard Cite

In this letter, we report on the effect of oxygen partial pressure and sputtering power on amorphous DC-sputtered MoOx films. We observe abrupt changes in the optoelectronic properties of the reported films by increasing the oxygen partial pressure from 1.00 × 10−3 mbar to 1.37 × 10−3 mbar during the sputtering process. A strong impact on the electrical conductivity, varying from 1.6 × 10−5 S/cm to 3.22 S/cm, and on the absorption coefficient in the range of 0.6–3.0 eV is observed for the nearly stoichiometric MoO3.00 and for the sub-stoichiometric MoO2.57 films, respectively, without modifying significantly the microstructure of the studied films. The presence of states within the band gap due to the lack of oxygen is the most probable mechanism for generating a change in electrical conductivity as well as optical absorption in DC-sputtered MoOx. The large tuning range of the optoelectronic properties in these films holds strong promise for their implementation in optoelectronic devices.

show abstract

Thermodynamic modeling and first-principles calculations of the Mo–O system

Cited by 37 publications

References 50 publications

Tensile ductility of an AlCoCrFeNi multi-phase high-entropy alloy through hot isostatic pressing (HIP) and homogenization

Tensile ductility of an AlCoCrFeNi multi-phase high-entropy alloy through hot isostatic pressing (HIP) and homogenization

Thermodynamic modelling of the general NiAs-type structure: A study of first principle energies of formation for binary Ni-containing B8 compounds

Tuning the optoelectronic properties of amorphous MoOx films by reactive sputtering

Contact Info

Product

Resources

About