Thermodynamic modeling of the U–Zr system – A revisit

Xiong, Wei; Xie, Wei; Sui, Chao; Morgan, Dane

doi:10.1016/j.jnucmat.2013.07.034

Cited by 62 publications

(76 citation statements)

References 51 publications

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“…DFT calculations for zero-kelvin thermalchemical properties, such as, enthalpy of formation, are often used as protodata to support CALPHAD thermodynamic modelling. This is now considered as a routine method to perform physically sound thermodynamic modelling, which can sometimes circumvent the restriction of calorimetry (e.g., radiative alloy systems), 19,20 and assist in determining reliable experimental data sets. 19,[21][22][23] At present, there are many commercial software packages available based on the CALPHAD technique, e.g., Thermo-Calc, Pandat, FactSage, MTDATA.…”

Section: Materials By Design: Design Enginementioning

confidence: 99%

“…This is now considered as a routine method to perform physically sound thermodynamic modelling, which can sometimes circumvent the restriction of calorimetry (e.g., radiative alloy systems), 19,20 and assist in determining reliable experimental data sets. 19,[21][22][23] At present, there are many commercial software packages available based on the CALPHAD technique, e.g., Thermo-Calc, Pandat, FactSage, MTDATA. 24,25 However, not until the release of the DICTRA (diffusion controlled transformations) package by the Thermo-Calc software company in early 90s 26,27 for diffusion kinetic modelling, did the CALPHAD approach start to demonstrate its capability of handling sophisticated processstructure modelling.…”

Section: Materials By Design: Design Enginementioning

confidence: 99%

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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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Section: Materials By Design: Design Enginementioning

confidence: 99%

Section: Materials By Design: Design Enginementioning

confidence: 99%

Cybermaterials: materials by design and accelerated insertion of materials

Xiong

Olson

2016

npj Comput Mater

Self Cite

View full text Add to dashboard Cite

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“…Experimental cohesive energy of αU is from Ref. [52]; CALPHAD models are from Xiong et al [6], Kurata [42], and Chevalier et al [43] which all use the same SGTE data for pure elements [53] and give the same enthalpy of formation for βU and γU. ........................... 12 Figure 3.…”

Section: List Of Figuresmentioning

confidence: 99%

“…Experimental enthalpy of formation for δ(U,Zr) -0.04±0.11 eV/atom is from Nagarajan et al [44]; the very large error bar is not plotted in c). CALPHAD models are from Xiong et al [6], Kurata[42], and Chevalier et al [43] Figure 4. RMS of enthalpy differences between Ab initio and CALPHAD for all solid phases of U metal and U-Zr alloy except αU and γ(U,Zr).…”

Section: List Of Figuresmentioning

confidence: 99%