Electronic property and effective diffusion coefficient calculation model of hydrogen isotopes in multicomponent steel 2.25Cr1Mo from first-principles calculations

Zhou, Ziling; Wang, Yu; Xie, Feng; Cao, Jianzhu; Tong, Jiejuan; Dong, Zhe; Duan, Xianbao; Wen, Yanwei; Shan, Bin

doi:10.1016/j.jnucmat.2022.154182

Cited by 3 publications

(2 citation statements)

References 56 publications

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“…Non‐metallic inclusions: DFT study of the structural properties (such as formation energy and binding energy), electronic properties (such as energy band, density and work function), mechanical properties (such as elastic modulus, Poisson ratio, and Vickers hardness) of non‐metallic inclusions in steel [44] ; or the effects of pressure on the structure, magnetic and mechanical properties of Fe x B ( x = 1, 2, 3) compounds [45] Hydrogen:By means of DFT, study the hydrogen adsorption and diffusion on the surface of alloyed steel [46] ; or the electronic and diffusion properties of hydrogen isotopes in 2.25Cr1Mo steel [47] ; or the effect of hydrogen in austenitic stainless steels and high entropy alloys [48] ; or hydrogen embrittlement of 12Cr2Mo1R (H) steel [49] [50] ; review and construct interatomic potentials for MD studies of hydrogen embrittlement in Fe‐C based steels [51] …”

Section: Methodsmentioning

confidence: 99%

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Design of advanced steels by integrated computational materials engineering

Lu,

He,

Zheng

2024

Materials Genome Engineering Advances

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The integrated computational materials engineering (ICME) has achieved great success in accelerating the rational design and deployment of new materials. It is a new route of designing new materials and processes and highlighted by Materials Genome Initiative/Engineering that stresses the high‐throughput computation in addition to high‐throughput experimentation and materials informatics. This article presents a brief review on the basic theories and multi‐scale computational tools of ICME to design advanced steel grades, including the first‐principles calculations, the CALPHAD method (i.e., computational thermodynamics) fueled by dedicated databases, diffusion and phase‐field simulations, as well as finite analysis methods and machine learning. In the ICME scheme to deal with steels, the CALPHAD method is considered as the core to readily consider multi‐component systems and integrated to link the microscopic simulations (such as diffusion and phase field method to predict microstructure evolutions in response to external conditions) and macroscopic finite analysis method to deal with mechanical properties. Two applications are also presented to address the new routes to carry out materials design, especially for advanced steels.

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Section: Methodsmentioning

confidence: 99%

“…By means of DFT, study the hydrogen adsorption and diffusion on the surface of alloyed steel [46] ; or the electronic and diffusion properties of hydrogen isotopes in 2.25Cr1Mo steel [47] ; or the effect of hydrogen in austenitic stainless steels and high entropy alloys [48] ; or hydrogen embrittlement of 12Cr2Mo1R (H) steel [49] …”

Section: Methodsmentioning

confidence: 99%

Design of advanced steels by integrated computational materials engineering

Lu,

He,

Zheng

2024

Materials Genome Engineering Advances

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Tritium storage and release mechanism in nuclear graphite using first-principles combined thermal desorption theory

Zhou,

Nie,

Wang

et al. 2024

Carbon

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Thermal expansion, lattice vibration, and isotope effect on hydrogen diffusion in BCC Fe, Cr, and W from first-principles calculations

Zhou,

Nie,

Wang

et al. 2024

The Journal of Chemical Physics

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Fe, Cr, and W are important elements in the alloys of in-reactor materials and operate in high-temperature environments with thermal expansion. Their tritium-impeding abilities are crucial to the radiation safety of various nuclear reactors. In this study, first-principles density functional theory is combined with quasi-harmonic approximation to evaluate factors that can affect the interstitial formation energy and diffusion coefficient of hydrogen isotopes in body-centered cubic (BCC) Fe, Cr, and W, including thermal expansion, metal host lattice vibrations, phonon density-of-states (pDOS) coupling diffusing atoms, and isotope effects. Calculation results indicate that the interstitial formation energy decreases as lattice expansion increases, whereas the jump barriers remain almost constant. Thermal expansion, host lattice vibration, and pDOS coupling minimally affect the diffusion coefficients of hydrogen isotopes in Fe, Cr, and W. The diffusion coefficient ratios between hydrogen isotopes are higher than the inverse ratio of the square root of the isotope mass at low temperatures. However, they decrease to the inverse ratio of the square root of the isotope mass at temperatures exceeding 800 K. This study comprehensively investigates factors that affect the diffusion coefficients of hydrogen isotopes in BCC Fe, Cr, and W, thus providing a firm theoretical foundation for predicting the diffusion coefficients of tritium at different temperatures using protium/deuterium diffusion coefficients.

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Electronic property and effective diffusion coefficient calculation model of hydrogen isotopes in multicomponent steel 2.25Cr1Mo from first-principles calculations

Cited by 3 publications

References 56 publications

Design of advanced steels by integrated computational materials engineering

Design of advanced steels by integrated computational materials engineering

Tritium storage and release mechanism in nuclear graphite using first-principles combined thermal desorption theory

Thermal expansion, lattice vibration, and isotope effect on hydrogen diffusion in BCC Fe, Cr, and W from first-principles calculations

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