Thermodynamic modelling of crystalline unary phases

Palumbo, Mauro; Burton, Benjamin P.; Silva, André Luiz Vasconcellos da Costa e; Fultz, B.; Grabowski, Blazej; Grimvall, Göran; Hallstedt, Bengt; Hellman, Olle; Lindahl, Bonnie; Schneider, Andreas; Turchi, P. E. A.; Xiong, Wei

doi:10.1002/pssb.201350133

Cited by 59 publications

(64 citation statements)

References 48 publications

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“…This is the first attempt to include the Debye model directly in the calculation of the thermodynamic properties. Another approach to consider phonon contributions using tabulated values of the Debye functions has been proposed by Palumbo et al [20].…”

Section: Programming Implementation and Computational Remarksmentioning

confidence: 99%

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Modeling of Gibbs energies of pure elements down to 0 K using segmented regression

Roslyakova

Sundman²,

Dette

et al. 2016

Calphad

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A novel thermodynamic modeling strategy of stable solid alloy phases is proposed based on segmented regression approach. The model considers several physical effects (e.g. electronic, vibrational etc.) and is valid from 0K up to the melting temperature. The preceding approach has been applied for several pure elements. Results show good agreement with experimental data at low and high temperatures. Since it is not a first attempt to propose a "universal" physical-based model down to 0K for the pure elements as an alternative to current SGTE description, we also compare the results to existing models. Analysis of the obtained results shows that the newly proposed model delivers more accurate description down to 0K for all studied pure elements according to several statistical tests.

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Section: Programming Implementation and Computational Remarksmentioning

confidence: 99%

“…The more recent work in development of physical sounded models for the crystalline phase of pure elements was performed during a Ringberg Workshop'2013 by Palumbo et al [20]. Following the ideas from [5], [6] and [20] a new model for the heat capacity of pure elements which considers several physical effects has been proposed in this work.…”

Section: Introductionmentioning

confidence: 99%

Modeling of Gibbs energies of pure elements down to 0 K using segmented regression

Roslyakova

Sundman²,

Dette

et al. 2016

Calphad

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“…The thermal broadening, which was more prominent than the thermal shift, was modeled with the spectral weight function of a damped harmonic oscillator 31 , centered about energy E ′ with the quality factor Q. The broadening function B (Q; E, E ′ ) is…”

Section: B Measured Phonon Shifts and Broadeningsmentioning

confidence: 99%

Phonon anharmonicity and components of the entropy in palladium and platinum

Shen

Tang

et al. 2016

Phys. Rev. B

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Inelastic neutron scattering was used to measure the phonon density of states in fcc palladium and platinum metal at temperatures from 7 K to 1576 K. Both phonon-phonon interactions and electronphonon interactions were calculated by methods based on density functional theory (DFT), and were consistent with the measured shifts and broadenings of phonons with temperature. Unlike the longitudinal modes, the characteristic transverse modes had a nonlinear dependence on temperature owing to the requirement for a population of thermal phonons for upscattering. Kohn anomalies were observed in the measurements at low temperature, and were reproduced by calculations based on DFT. Contributions to the entropy from phonons and electrons were assessed and summed to obtain excellent agreement with prior calorimetric data. The entropy from thermal expansion is positive for both phonons and electrons, but larger for phonons. The anharmonic phonon entropy is negative in Pt, but in Pd it changes from positive to negative with increasing temperature. Owing to the position of the Fermi level on the electronic DOS, the electronic entropy was sensitive to the adiabatic electron-phonon interaction in both Pd and Pt. The adiabatic EPI depended strongly on thermal atom displacements.

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“…Meanwhile, more efforts should be made on bridging the current DFT-based atomistic models and CALPHAD method by extending their temperature scales. 115 A recent work on the Fe-Cr system 22 demonstrated that the CALPHAD models extended to 0 K will garner valuable insights into anomalous phenomenon, i.e., negative enthalpy of mixing on Fe-rich side, found in enthalpy of formation generated by DFT calculations. 116 Expending the impact of the structure-property model development, genomic databases of mechanistic constitutive laws for mechanical FEA should be initiated.…”

Section: Summary: Cybermaterials Innovation Based On Materials Genomementioning

confidence: 99%

Cybermaterials: materials by design and accelerated insertion of materials

Xiong

Olson

2016

npj Comput Mater

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Cybermaterials innovation entails an integration of Materials by Design and accelerated insertion of materials (AIM), which transfers studio ideation into industrial manufacturing. By assembling a hierarchical architecture of integrated computational materials design (ICMD) based on materials genomic fundamental databases, the ICMD mechanistic design models accelerate innovation. We here review progress in the development of linkage models of the process-structure-property-performance paradigm, as well as related design accelerating tools. Extending the materials development capability based on phase-level structural control requires more fundamental investment at the level of the Materials Genome, with focus on improving applicable parametric design models and constructing high-quality databases. Future opportunities in materials genomic research serving both Materials by Design and AIM are addressed. BACKGROUND: ICMD BLUEPRINTThe far-reaching multi-agency enterprise, Materials Genome Initiative (MGI), 1,2 highlights computational materials design techniques grounded in fundamental databases, which can support an ambition of decreasing the full development cycle of new materials from the present 10-20 years to ⩽ 5 years. As a subfield of the broader field of integrated computational materials engineering (ICME), which includes modelling of existing materials, 3,4 the MGI centres on design of new materials and their accelerated qualification through the inherent predictability of designed systems. Creation of the infrastructure of this technology has been a global activity as summarised in a recent series of viewpoint papers on materials genomics. 5-10 Particularly notable has been the design work of Bhadeshia 8 at the University of Cambridge and his former students including Harada 11,12 and Reed. 13 The highest achievements of full cycle compression have been demonstrated in US research, which will be the focus of this paper.In the development of applied engineering materials design powered by fundamental thermodynamic and kinetic genomic databases, a hierarchical infrastructure called ICMD presents a proven scenario of materials genomic design for accelerated engineering innovation. As indicated in Figure 1, the backbone of the ICMD infrastructure is composed of Materials by Design and accelerated insertion of materials (AIM) techniques. The application of both techniques spans the entire course of materials innovation, which can be divided into three phases: concept implementation, materials and processing design, and material qualification. The quality of the materials innovation is determined by the mechanistic models applied in the ICMD framework, which follow the universal process-structure-property-performance paradigm in materials science. 14 In Materials by Design, both process-structure and structure-property models are evaluated and refined to maximise the model-predictability grounded in the Materials Genome, which is powered by fundamental research on

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Thermodynamic modelling of crystalline unary phases

Cited by 59 publications

References 48 publications

Modeling of Gibbs energies of pure elements down to 0 K using segmented regression

Modeling of Gibbs energies of pure elements down to 0 K using segmented regression

Phonon anharmonicity and components of the entropy in palladium and platinum

Cybermaterials: materials by design and accelerated insertion of materials

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