Theoretical modeling of molar volume and thermal expansion

Lu, Xiao-Gang; Selleby, Malin; Sundman, Bo

doi:10.1016/j.actamat.2005.01.049

Cited by 114 publications

(59 citation statements)

References 76 publications

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“…These data are especially valuable for metastable phases, or when experimental data are limited at extreme conditions. Lu et al [21,22] have applied this method to study some metallic elements including Cu and transition-metal carbides and nitrides.…”

Section: Application Of Ab Initio Calculations To the Calphad Methodsmentioning

confidence: 99%

“…The agreement is acceptable. Also in the figure, our previously reported data [21] calculated by the following equations are shown as dotted line.…”

Section: The Electronic Contribution To Heat Capacitymentioning

confidence: 96%

“…Our calculation method was inspired by Wang et al's method, and they were shown to be equivalent [21].…”

Section: Helmholtz Energy Of a Vibrating Lattice F D (Tv)mentioning

confidence: 99%

“…When the temperature and volume dependence of Helmholtz energy is established with some physical models, other thermodynamic properties including thermophysical properties can be derived in an intrinsically consistent way, and thus abnormal behaviors can be avoided for properties at high temperatures and high pressures. By using this approach, a systematic work has F o r P e e r R e v i e w O n l y 3 been published for volume and thermal expansivity for transition cubic metallic elements [21], cubic carbides and nitrides [22].…”

Section: Introductionmentioning

confidence: 99%

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A CALPHAD Helmholtz energy approach to calculate thermodynamic and thermophysical properties of fcc Cu

Lu¹,

Chen²

2009

Philosophical Magazine

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Section: Application Of Ab Initio Calculations To the Calphad Methodsmentioning

confidence: 99%

“…The agreement is acceptable. Also in the figure, our previously reported data [21] calculated by the following equations are shown as dotted line.…”

Section: The Electronic Contribution To Heat Capacitymentioning

confidence: 96%

“…Our calculation method was inspired by Wang et al's method, and they were shown to be equivalent [21].…”

Section: Helmholtz Energy Of a Vibrating Lattice F D (Tv)mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

A CALPHAD Helmholtz energy approach to calculate thermodynamic and thermophysical properties of fcc Cu

Lu¹,

Chen²

2009

Philosophical Magazine

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“…In the viscoplastic regime described by the Socrate-Parks model, 104 the thermodynamic driving force for rafting is primaryily controlled by the lattice mismatch of the matrix γ and the precipitate γ′, which can be predicted through models 105 linking to the CALPHAD molar volume databases. 106,107 With regard to structure-property models for fatigue, as indicated in Figure 2, besides conventional statistical analysisbased phenomenological models, more attention is now paid to micromechanical FEA as a foundation for a predictive probabilistic approach. The state-of-the-art micromechanical FEA on fatigue is comprehensively reviewed by Pineau et al 108 highlighting the seminal contributions of McDowell 108 and his former students.…”

Section: Numerical Expressionmentioning

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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Including the effects of pressure and stress in thermodynamic functions

Hammerschmidt

Abrikosov

Alfè

et al. 2013

Physica Status Solidi (b)

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This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.Most applications of thermodynamic databases to materials design are limited to ambient pressure. The consideration of elastic contributions to thermodynamic stability is highly desirable but not straight-forward to realise. We present examples of existing physical models for pressure-dependent thermodynamic functions and discuss the requirements for future implementations given the existing results of experiments and first-principles calculations. We briefly summarize the calculation of elastic constants and point out examples of nonlinear variation with pressure, temperature and chemical composition that would need to be accounted for in thermodynamic databases. This is particularly the case if a system melts from different phases at different pressures. Similar relations exist between pressure and magnetism and hence set the need to also include magnetic effects in thermodynamic databases for finite pressure. We present examples to illustrate that the effect of magnetism on stability is strongly coupled to pressure, temperature, and external fields. As a further complication we discuss dynamical instabilities that may appear at finite pressure. While imaginary phonon frequencies may render a structure unstable and destroy a crystal lattice, the anharmonic effects may stabilize it again at finite temperature. Finally, we also outline a possible implementation scheme for strain effects in thermodynamic databases.

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Theoretical modeling of molar volume and thermal expansion

Cited by 114 publications

References 76 publications

A CALPHAD Helmholtz energy approach to calculate thermodynamic and thermophysical properties of fcc Cu

A CALPHAD Helmholtz energy approach to calculate thermodynamic and thermophysical properties of fcc Cu

Cybermaterials: materials by design and accelerated insertion of materials

Including the effects of pressure and stress in thermodynamic functions

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