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Effective Stacking Fault Energy in Face-Centered Cubic Metals

Acta Metallurgica Sinica(English Letters) 2018年第8期31卷 873-877页

作者： Ke-Qiang Li Zhen-Jun Zhang Lin-Lin Li Peng Zhang Jin-Bo Yang Zhe-Feng Zhang Shenyang National Laboratory for Materials Science Institute of Metal Research Chinese Academy of Sciences School of Materials Science and Engineering University of Science and Technology of China

As a typical configuration in plastic deformations, dislocation arrays possess a large variation of the separation of the partial dislocation pairs in face-centered cubic（fcc） metals. This can be manifested conveniently by an effective stacking fault energy（SFE）. The effective SFE of dislocation arrays is described within the elastic theory of dislocations and verified by atomistic simulations. The atomistic modeling results reveal that the general formulae of the effective SFE can give a reasonably satisfactory prediction for all dislocation types, especially for edge dislocation arrays. Furthermore, the predicted variation of the effective SFE is consistent with several previous experiments, in which the measured SFE is not definite, changing with dislocation density. Our approach could provide better understandings of cross-slip and the competition between slip and twinning during plastic deformations in fcc metals.

关键词： Face-centered cubic Stacking fault energy - Dislocation dissociation atomistic modeling

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Physicochemical nature of iron oxidation in a damp atmospheric condition

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Acta Metallurgica Sinica(English Letters) 2011年第6期24卷 415-422页

作者： Tongyan PAN Yunping XI Department of Civil Engineering School of Engineering Catholic University of America 620 Michigan Avenue N.E. Washington DC 20064 USA Department of Civil Environmental and Architectural Engineering College of Engineering and Applied Science University of Colorado at Boulder Boulder CO 80303 USA

The surface oxidation patterns of iron or low-carbon steels are critical to their life when serving in typical damp environments. An accurate determination of the oxidation pattern entails tracking the iron atoms oxidized at the iron/steel-moisture interface. Using a quantum chemistry-based force field that is capable of simulating chemical reactions, this paper studies the process of iron oxidation under a typical moist condition. The oxidation of iron surface was found to be highly thermodynamic and dependent on the availability of reactants. A triplex structure was formed at the end of a three-stage oxidation process to reduce the overall oxidation speed. The results from this study shed light on the atomistic mechanism of iron oxidation; therefore can be used to guide the protection of general ferrous-based iron/steel structures.

关键词： Iron oxidation Quantum mechanics atomistic modeling Damp atmospheric condition

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A diffusion model for solute atoms diffusing and aggregating in nuclear structural materials

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Chinese Physics B 2017年第12期26卷 432-438页

作者：宋泉孟繁新宁博元庄军宁西京 Institute of Modern Physics Fudan University Shanghai 200433 China Applied Ion Beam Physics Laboratory Fudan University Shanghai 200433 China China ZhenHua Group YongGuang Electronics Co. Ltd. (State-owned 873 Factory) Guiyang 550018 China Department of Optical Science and Engineering Fudan University Shanghai 200433 China

In nuclear structural materials, the nuclear irradiations induce the precipitations of soluble elements or produce the insoluble elements such as He atoms that may form clusters, heavily shortening the service life-times of the materials. In the present work, a diffusion model is developed to predict where and how fast the solute atoms （either soluble or insoluble） aggregate, and this model is applied to the study of the formation and growth of He bubbles in metal tritides （PdT0.6, ErT2, NbT0.0225, VT0.5, TaT0.097, TiT1.5, ZrT1.6） within one thousand days. The results are in good agreement with the available experimental observations and suggest that searching for metals with a barrier of more than 1.1 eV for a single He atom diffusion and making more defects in metal tritides can significantly reduce the growth of He bubbles and extend the service time of the metals.

关键词： atomistic modeling diffusion growth metal tritides nucleation and growth helium bubble

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Material modeling in Semiconductor Process Applications

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Journal of Microelectronic Manufacturing 2020年第4期3卷 40-50页

作者： Boris A.Voinov Patrick H.Keys Stephen M.Cea Ananth P.Kaushik Mark A.Stettler Logic Technology Development Intel CorporationHillsboro ORUSA95124 Nonvolatile Memory Solutions Group Intel CorporationSanta ClaraCaliforniaUSA95054 Logic Technology Development Intel CorporationNizhniy NovgorodRussian Federation603024

During the past decade,significant progress has been achieved in the application of material modeling to aid technology development in semiconductor manufacturing companies such as *** this paper,we review examples of applications involving a complex set of material modeling tools and methodologies and share our perspective of the future of the *** are given illustrating the landscape of useful physical models and approaches along with commentary addressing tool relevance and simulation efficiency *** the scope of this paper precludes providing in-depth details,references to more focused publications are ***,we outline how to approach constructing a general infrastructure for supporting TCAD material modeling applications.

关键词： TCAD atomistic modeling density functional theory molecular dynamics kinetic Monte Carlo.

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