Numerical Modeling of Materials under Extreme Conditions

A special issue of Metals (ISSN 2075-4701). This special issue belongs to the section "Computation and Simulation on Metals".

Deadline for manuscript submissions: closed (31 December 2022) | Viewed by 24457

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Special Issue Editors

School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, China
Interests: micromechanics of materials; plasticity and dislocation theory; mechanical behavior under extreme conditions
Institute of Frontier and Interdisciplinary Science and Key Laboratory of Particle Physics and Particle Irradiation (MOE), Shandong University, Qingdao 266237, China
Interests: radiation effects; computer simulations; ion implantation experiments
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Special Issue Information

Dear Colleagues,

The responses of materials under extreme conditions are important in various industrial and defense fields. Experiments in the encountered conditions are often difficult and/or expensive. Consequently, numerical modeling of the material response is crucial for study in these fields. These and more will be explored in this Special Issue “Numerical Modeling of Materials Under Extreme Conditions” of the open access journal Metals, which is now open for submissions. Manuscripts are solicited for numerical work on material responses to extreme conditions such as, but not limited to, shock loading (high strain rate) by solid or laser impact, neutron or ion irradiation, high pressure and/or high temperature environment, etc. Various approaches and models to simulate the mechanical response and microstructural evolution during the processes, from atomic scale up to macroscale, are welcome. All material types relevant to these topics are welcome. Early submission is encouraged because publication is ongoing and, therefore, publication much earlier than the deadline of 31th December 2022 is possible.

Prof. Dr. Yao Shen
Prof. Dr. Ning Gao
Guest Editors

Manuscript Submission Information

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Keywords

  • numerical modeling
  • extreme conditions
  • shock loading
  • laser impact
  • neutron irradiation
  • ion irradiation
  • high temperature
  • high pressure
  • multiscale modeling

Published Papers (13 papers)

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Editorial

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4 pages, 181 KiB  
Editorial
Numerical Modeling of Materials under Extreme Conditions
by Yao Shen and Ning Gao
Metals 2023, 13(4), 680; https://doi.org/10.3390/met13040680 - 30 Mar 2023
Viewed by 790
Abstract
Materials used under extreme conditions are important in various industrial and defense fields [...] Full article
(This article belongs to the Special Issue Numerical Modeling of Materials under Extreme Conditions)

Research

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16 pages, 10616 KiB  
Article
Investigation of Collision Toughness and Energy Distribution for Hot Press Forming Center Pillar Applied with Combination Techniques of Patchwork and Partial Softening Using Side Crash Simulation
by Min Sik Lee, Chul Kyu Jin, Junho Suh, Taekyung Lee and Ok Dong Lim
Metals 2022, 12(11), 1941; https://doi.org/10.3390/met12111941 - 12 Nov 2022
Cited by 1 | Viewed by 1174
Abstract
Various techniques can be applied to center pillars to enhance collision characteristics during side crashes. For instance, patchwork (PW) can be welded to the center pillar to increase its stiffness, and partial softening (PS) can be applied to provide ductility. Side crash tests [...] Read more.
Various techniques can be applied to center pillars to enhance collision characteristics during side crashes. For instance, patchwork (PW) can be welded to the center pillar to increase its stiffness, and partial softening (PS) can be applied to provide ductility. Side crash tests are conducted by the Insurance Institute for Highway Safety (IIHS) to evaluate collision resistance. However, it is difficult to evaluate collision toughness and energy distribution flow for each automobile component. In this study, a side crash simulation was performed with IIHS instruction. We investigated the effect of hot press forming (HPF) a center pillar with a combination of PW and PS techniques on collision toughness and energy distribution flow. As a result, the role of PW and PS techniques were verified during side crashes. PW improved the strain energy and intrusion displacement by 10% and 7.5%, respectively, and PS improved the plastic deformation energy and intrusion displacement by 10%. When PW and PS were applied to the HPF center pillar simultaneously, a synergistic effect was achieved. Full article
(This article belongs to the Special Issue Numerical Modeling of Materials under Extreme Conditions)
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12 pages, 5033 KiB  
Article
Evolution of Symmetrical Grain Boundaries under External Strain in Iron Investigated by Molecular Dynamics Method
by Wenxue Ma, Yibin Dong, Miaosen Yu, Ziqiang Wang, Yong Liu, Ning Gao, Limin Dong and Xuelin Wang
Metals 2022, 12(9), 1448; https://doi.org/10.3390/met12091448 - 30 Aug 2022
Cited by 3 | Viewed by 1376
Abstract
In the present work, the evolution of atomic structures and related changes in energy state, atomic displacement and free volume of symmetrical grain boundaries (GB) under the effects of external strain in body-centered cubic (bcc) iron are investigated by the molecular dynamics (MD) [...] Read more.
In the present work, the evolution of atomic structures and related changes in energy state, atomic displacement and free volume of symmetrical grain boundaries (GB) under the effects of external strain in body-centered cubic (bcc) iron are investigated by the molecular dynamics (MD) method. The results indicate that without external strain, full MD relaxations at high temperatures are necessary to obtain the lower energy states of GBs, especially for GBs that have lost the symmetrical feature near GB planes following MD relaxations. Under external strain, two mechanisms are explored for the failure of these GBs, including slip system activation, dislocation nucleation and dislocation network formation induced directly by either the external strain field or by phase transformation from the initial bcc to fcc structure under the effects of external strain. Detailed analysis shows that the change in free volume is related to local structure changes in these two mechanisms, and can also lead to increases in local stress concentration. These findings provide a new explanation for the failure of GBs in BCC iron systems. Full article
(This article belongs to the Special Issue Numerical Modeling of Materials under Extreme Conditions)
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11 pages, 4524 KiB  
Article
The Role of Grain Boundaries in the Corrosion Process of Fe Surface: Insights from ReaxFF Molecular Dynamic Simulations
by Zigen Xiao, Yun Huang, Zhixiao Liu, Wangyu Hu, Qingtian Wang and Chaowei Hu
Metals 2022, 12(5), 876; https://doi.org/10.3390/met12050876 - 21 May 2022
Cited by 4 | Viewed by 2489
Abstract
Intergranular corrosion is the most common corrosion phenomenon in Fe-based alloys. To better understand the mechanism of intergranular corrosion, the influence of grain boundaries on Fe-H2O interfacial corrosion was studied using molecular dynamics simulation based on a new Fe-H2O [...] Read more.
Intergranular corrosion is the most common corrosion phenomenon in Fe-based alloys. To better understand the mechanism of intergranular corrosion, the influence of grain boundaries on Fe-H2O interfacial corrosion was studied using molecular dynamics simulation based on a new Fe-H2O reaction force field potential. It is found that the corrosion rate at the polycrystalline grain boundary is significantly faster than that of twin crystals and single crystals. By the analysis of stress, it can be found that the stress at the polycrystalline grain boundary and the sigma5 twin grain boundary decreases sharply during the corrosion process. We believe that the extreme stress released at the grain boundary will promote the dissolution of Fe atoms. The formation of vacancies on the Fe matrix surface will accelerate the diffusion of oxygen atoms. This leads to the occurrence of intergranular corrosion. Full article
(This article belongs to the Special Issue Numerical Modeling of Materials under Extreme Conditions)
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13 pages, 3249 KiB  
Article
Effects of Point Defects on the Stable Occupation, Diffusion and Nucleation of Xe and Kr in UO2
by Li Wang, Zhen Wang, Yaping Xia, Yangchun Chen, Zhixiao Liu, Qingqing Wang, Lu Wu, Wangyu Hu and Huiqiu Deng
Metals 2022, 12(5), 789; https://doi.org/10.3390/met12050789 - 04 May 2022
Cited by 1 | Viewed by 1900
Abstract
Xe and Kr gases produced during the use of uranium dioxide (UO2)-fuelled reactors can easily form bubbles, resulting in fuel swelling or performance degradation. Therefore, it is important to understand the influence of point defects on the behaviour of Xe and [...] Read more.
Xe and Kr gases produced during the use of uranium dioxide (UO2)-fuelled reactors can easily form bubbles, resulting in fuel swelling or performance degradation. Therefore, it is important to understand the influence of point defects on the behaviour of Xe and Kr gases in UO2. In this work, the effects of point defects on the behavioural characteristics of Xe/Kr clusters in UO2 have been systematically studied using molecular dynamics. The results show that Xe and Kr clusters occupy vacancies as nucleation points by squeezing U atoms out of the lattice, and the existence of vacancies makes the clusters more stable. The diffusion of interstitial Xe/Kr atoms and clusters in UO2 is also investigated. It is found that the activation energy is ~2 eV and that the diffusion of the interstitial atoms is very difficult. Xe and Kr bubbles form at high temperatures. The more interstitial Xe/Kr atoms or vacancies in the system, the easier the clusters form. Full article
(This article belongs to the Special Issue Numerical Modeling of Materials under Extreme Conditions)
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14 pages, 2085 KiB  
Article
Molecular Dynamics Simulations of Xe Behaviors at the Grain Boundary in UO2
by Yaping Xia, Zhen Wang, Li Wang, Yangchun Chen, Zhixiao Liu, Qingqing Wang, Lu Wu and Huiqiu Deng
Metals 2022, 12(5), 763; https://doi.org/10.3390/met12050763 - 29 Apr 2022
Cited by 3 | Viewed by 1561
Abstract
In this study, we investigated the behavior of xenon (Xe) bubbles in uranium dioxide (UO2) grain boundaries using molecular dynamics simulations and compared it to that in the UO2 bulk. The results show that the formation energy of Xe clusters [...] Read more.
In this study, we investigated the behavior of xenon (Xe) bubbles in uranium dioxide (UO2) grain boundaries using molecular dynamics simulations and compared it to that in the UO2 bulk. The results show that the formation energy of Xe clusters at the Σ5 grain boundaries (GBs) is much lower than in the bulk. The diffusion activation energy of a single interstitial Xe atom at the GBs was approximately 1 eV lower than that in the bulk. Furthermore, the nucleation and growth of Xe bubbles in the Σ5 GBs at 1000 and 2000 K were simulated. The volume and pressure of bubbles with different numbers of Xe atoms were simulated. The bubble pressure dropped with increasing temperature at low Xe concentrations, whereas the volume increased. The radial distribution function was computed to explore the configuration evolution of Xe bubbles. The bubble structures in the GB and bulk material at the same temperature were also compared. Xe atoms were more regular in the bulk, whereas multiple Xe atoms formed a planar structure at the GBs. Full article
(This article belongs to the Special Issue Numerical Modeling of Materials under Extreme Conditions)
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12 pages, 7384 KiB  
Article
Effect of Radiation Defects on Thermo–Mechanical Properties of UO2 Investigated by Molecular Dynamics Method
by Ziqiang Wang, Miaosen Yu, Chen Yang, Xuehao Long, Ning Gao, Zhongwen Yao, Limin Dong and Xuelin Wang
Metals 2022, 12(5), 761; https://doi.org/10.3390/met12050761 - 29 Apr 2022
Cited by 2 | Viewed by 1457
Abstract
Nuclear fuel performance is deteriorated due to radiation defects. Therefore, to investigate the effect of irradiation-induced defects on nuclear fuel properties is essential. In this work, the influence of radiation defects on the thermo-mechanical properties of UO2 within 600–1500 K has been [...] Read more.
Nuclear fuel performance is deteriorated due to radiation defects. Therefore, to investigate the effect of irradiation-induced defects on nuclear fuel properties is essential. In this work, the influence of radiation defects on the thermo-mechanical properties of UO2 within 600–1500 K has been studied using the molecular dynamics method. Two types of point defects have been investigated in the present work: Frenkel pairs and antisites with concentrations of 0 to 5%. The results indicate that these point defects reduce the thermal expansion coefficient (α) at all studied temperatures. The elastic modulus at finite temperatures decreases linearly with the increase in concentration of Frenkel defects and antisites. The extent of reduction (R) in elastic modulus due to two different defects follows the trend Rf > Ra for all studied defect concentrations. All these results indicate that Frenkel pairs and antisite defects could degrade the performance of UO2 and should be seriously considered for estimation of radiation damage in nuclear fuels used in nuclear reactors. Full article
(This article belongs to the Special Issue Numerical Modeling of Materials under Extreme Conditions)
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12 pages, 4565 KiB  
Article
Effect of Cr and Al on Elastic Constants of FeCrAl Alloys Investigated by Molecular Dynamics Method
by Hui Dai, Miaosen Yu, Yibin Dong, Wahyu Setyawan, Ning Gao and Xuelin Wang
Metals 2022, 12(4), 558; https://doi.org/10.3390/met12040558 - 25 Mar 2022
Cited by 8 | Viewed by 2380
Abstract
The FeCrAl alloy system is recognized as one of the candidate materials for accident-tolerant fuel (ATF) cladding in the nuclear power industry due to its high oxidation resistance under irradiation and high-temperature environments. The concentrations of Cr and Al have a significant effect [...] Read more.
The FeCrAl alloy system is recognized as one of the candidate materials for accident-tolerant fuel (ATF) cladding in the nuclear power industry due to its high oxidation resistance under irradiation and high-temperature environments. The concentrations of Cr and Al have a significant effect on elastic properties of the FeCrAl alloy. In this work, elastic constants C11, C12, C44, bulk modulus and shear modulus of FeCrAl alloy were calculated with molecular dynamics methods. We explored compositions with 1–15 wt.% Cr and 1–5 wt.% Al at temperatures from 0 K to 750 K. The results show that the concentrations of Al and Cr have different effects on the elastic constants. When the concentration of Al was fixed, a decrease in bulk modulus and shear modulus with increasing Cr content was observed, consistent with previous experimental results. The dependence of elastic constants on temperature was also the same as in the experiments. Investigations into elastic properties of defect-containing alloys have shown that vacancies, voids, interstitials and Cr-rich precipitations have different effects on elastic properties of FeCrAl alloys. Investigations of elastic properties of defect-containing alloys have shown that vacancies, void, interstitials and Cr-rich precipitations have different effects on elastic properties of FeCrAl alloys. Therefore, the present results indicate that both the Cr and Al concentrations and radiation defects should be considered to develop and apply the FeCrAl alloy in ATF design. Full article
(This article belongs to the Special Issue Numerical Modeling of Materials under Extreme Conditions)
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11 pages, 2998 KiB  
Article
Atomic Simulations of the Interaction between a Dislocation Loop and Vacancy-Type Defects in Tungsten
by Linyu Li, Hao Wang, Ke Xu, Bingchen Li, Shuo Jin, Xiao-Chun Li, Xiaolin Shu, Linyun Liang and Guang-Hong Lu
Metals 2022, 12(3), 368; https://doi.org/10.3390/met12030368 - 22 Feb 2022
Cited by 3 | Viewed by 2008
Abstract
Tungsten (W) is considered to be the most promising plasma-facing material in fusion reactors. During their service, severe irradiation conditions create plenty of point defects in W, which can significantly degrade their performance. In this work, we first employ the molecular static simulations [...] Read more.
Tungsten (W) is considered to be the most promising plasma-facing material in fusion reactors. During their service, severe irradiation conditions create plenty of point defects in W, which can significantly degrade their performance. In this work, we first employ the molecular static simulations to investigate the interaction between a 1/2[111] dislocation loop and a vacancy-type defect including a vacancy, di-vacancy, and vacancy cluster in W. The distributions of the binding energies of a 1/2[111] interstitial and vacancy dislocation loop to a vacancy along different directions at 0 K are obtained, which are validated by using the elasticity theory. The calculated distributions of the binding energies of a 1/2[111] interstitial dislocation loop to a di-vacancy and a vacancy cluster, showing a similar behavior to the case of a vacancy. Furthermore, we use the molecular dynamics simulation to study the effect of a vacancy cluster on the mobility of the 1/2[111] interstitial dislocation loop. The interaction is closely related to the temperature and their relative positions. A vacancy cluster can attract the 1/2[111] interstitial dislocation loop and pin it at low temperatures. At high temperatures, the 1/2[111] interstitial dislocation loop can move randomly. These results will help us to understand the essence of the interaction behaviors between the dislocation loop and a vacancy-type defect and provide necessary parameters for mesoscopic scale simulations. Full article
(This article belongs to the Special Issue Numerical Modeling of Materials under Extreme Conditions)
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11 pages, 35678 KiB  
Article
A Mechanistic Study of Clustering and Diffusion of Molybdenum and Rhenium Atoms in Liquid Sodium
by Zhixiao Liu, Mingyang Ma, Wenfeng Liang and Huiqiu Deng
Metals 2021, 11(9), 1430; https://doi.org/10.3390/met11091430 - 09 Sep 2021
Cited by 3 | Viewed by 1752
Abstract
Liquid Na is widely used as the heat transfer medium in high-temperature heat pipes based on Mo-Re alloys. In this study, ab initio molecular dynamics are employed in order to understand the interactions between the Na solvent and Mo or Re solute in [...] Read more.
Liquid Na is widely used as the heat transfer medium in high-temperature heat pipes based on Mo-Re alloys. In this study, ab initio molecular dynamics are employed in order to understand the interactions between the Na solvent and Mo or Re solute in the liquid phase. Both the temperature and concentration effects on the clustering and diffusion behaviors of solute atoms are investigated. It is found that Mo2 and Re2 dimers can be stabilized in liquid Na, and the higher temperature leads to a stronger binding force. Pure Re and Mo-Re mixed solutes can form tetramers at the highest concentration. However, for the pure Mo solute, Mo4 is not observed. The diffusivities of a single solute atom and clusters are calculated. It is found that the Mo species diffuse faster than the Re species, and the diffusivity decreases as the cluster size increases. Full article
(This article belongs to the Special Issue Numerical Modeling of Materials under Extreme Conditions)
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11 pages, 4228 KiB  
Article
A First-Principles Study on Na and O Adsorption Behaviors on Mo (110) Surface
by Qingqing Zeng, Zhixiao Liu, Wenfeng Liang, Mingyang Ma and Huiqiu Deng
Metals 2021, 11(8), 1322; https://doi.org/10.3390/met11081322 - 20 Aug 2021
Cited by 3 | Viewed by 2396
Abstract
Molybdenum-rhenium alloys are usually used as the wall materials for high-temperature heat pipes using liquid sodium as heat-transfer medium. The corrosion of Mo in liquid Na is a key challenge for heat pipes. In addition, oxygen impurity also plays an important role in [...] Read more.
Molybdenum-rhenium alloys are usually used as the wall materials for high-temperature heat pipes using liquid sodium as heat-transfer medium. The corrosion of Mo in liquid Na is a key challenge for heat pipes. In addition, oxygen impurity also plays an important role in affecting the alloy resistance to Na liquid. In this article, the adsorption and diffusion behaviors of Na atom on Mo (110) surface are theoretically studied using first-principles approach, and the effects of alloy Re and impurity O atoms are investigated. The result shows that the Re alloy atom can strengthen the attractive interactions between Na/O and the Mo substrate, and the existence of Na or O atom on the Mo surface can slower down the Na diffusion by increasing diffusion barrier. The surface vacancy formation energy is also calculated. For the Mo (110) surface, the Na/O co-adsorption can lead to a low vacancy formation energy of 0.47 eV, which indicates the dissolution of Mo is a potential corrosion mechanism in the liquid Na environment with O impurities. It is worth noting that Re substitution atom can protect the Mo surface by increasing the vacancy formation energy to 1.06 eV. Full article
(This article belongs to the Special Issue Numerical Modeling of Materials under Extreme Conditions)
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12 pages, 3963 KiB  
Article
Atomic Simulations of U-Mo under Irradiation: A New Angular Dependent Potential
by Wenhong Ouyang, Wensheng Lai, Jiahao Li, Jianbo Liu and Baixin Liu
Metals 2021, 11(7), 1018; https://doi.org/10.3390/met11071018 - 24 Jun 2021
Cited by 4 | Viewed by 1741
Abstract
Uranium-Molybdenum alloy has been a promising option in the production of metallic nuclear fuels, where the introduction of Molybdenum enhances mechanical properties, corrosion resistance, and dimensional stability of fuel components. Meanwhile, few potential options for molecular dynamics simulations of U and its alloys [...] Read more.
Uranium-Molybdenum alloy has been a promising option in the production of metallic nuclear fuels, where the introduction of Molybdenum enhances mechanical properties, corrosion resistance, and dimensional stability of fuel components. Meanwhile, few potential options for molecular dynamics simulations of U and its alloys have been reported due to the difficulty in the description of the directional effects within atomic interactions, mainly induced by itinerant f-electron behaviors. In the present study, a new angular dependent potential formalism proposed by the author’s group has been further applied to the description of the U-Mo systems, which has achieved a moderately well reproduction of macroscopic properties such as lattice constants and elastic constants of reference phases. Moreover, the potential has been further improved to more accurately describe the threshold displacement energy surface at intermediate and short atomic distances. Simulations of primary radiation damage in solid solutions of the U-Mo system have also been carried out and an uplift in the residual defect population has been observed when the Mo content decreases to around 5 wt.%, which corroborates the negative role of local Mo depletion in mitigation of irradiation damage and consequent swelling behavior. Full article
(This article belongs to the Special Issue Numerical Modeling of Materials under Extreme Conditions)
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Review

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29 pages, 6473 KiB  
Review
Strain Rate Effect on the Thermomechanical Behavior of NiTi Shape Memory Alloys: A Literature Review
by Zhengxiong Wang, Jiangyi Luo, Wangwang Kuang, Mingjiang Jin, Guisen Liu, Xuejun Jin and Yao Shen
Metals 2023, 13(1), 58; https://doi.org/10.3390/met13010058 - 25 Dec 2022
Cited by 10 | Viewed by 1943
Abstract
A review of experiments and models for the strain rate effect of NiTi Shape Memory Alloys (SMAs) is presented in this paper. Experimental observations on the rate-dependent properties, such as stress responses, temperature evolutions, and phase nucleation and propagation, under uniaxial loads are [...] Read more.
A review of experiments and models for the strain rate effect of NiTi Shape Memory Alloys (SMAs) is presented in this paper. Experimental observations on the rate-dependent properties, such as stress responses, temperature evolutions, and phase nucleation and propagation, under uniaxial loads are classified and summarized based on the strain rate values. The strain rates are divided into five ranges and in each range the deformation mechanism is unique. For comparison, results under other loading modes are also reviewed; however, these are shorter in length due to a limited number of experiments. A brief discussion on the influences of the microstructure on the strain-rate responses is followed. Modeling the rate-dependent behaviors of NiTi SMAs focuses on incorporating the physical origins in the constitutive relationship. Thermal source models are the key rate-dependent constitutive models under quasi-static loading to account for the self-heating mechanism. Thermal kinetic models, evolving from thermal source models, address the kinetic relationship in dynamic deformation. Full article
(This article belongs to the Special Issue Numerical Modeling of Materials under Extreme Conditions)
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