Computational Particle Mechanics最新文献

{"title":"The comprehensive molecular dynamics study of amorphization process evolution inside ∑3, ∑9, and ∑19 structures of nanometric silicon Bi-crystal","authors":"Armin Sabetghadam-Isfahani,&nbsp;Mohammad Silani,&nbsp;Mahdi Javanbakht,&nbsp;Franco Concli","doi":"10.1007/s40571-025-00914-3","DOIUrl":"10.1007/s40571-025-00914-3","url":null,"abstract":"<div><p>This study investigates the physical stability and atomic amorphization of silicon bi-crystals through Molecular Dynamics simulations. Initially, the equilibrium phase of silicon bi-crystals with ∑3, ∑9, and ∑19 structures was established. Subsequently, amorphization of the equilibrated samples was simulated by embedding external shear stresses. The findings indicate that elevated temperatures and increased external shear stresses lead to an effective atomic amorphization and an increase in the dislocation velocity, characterized by a decrease in attraction forces and alterations in atomic distribution. Among the three structures, the ∑19 structure exhibits the most significant atomic evolution, suggesting a higher propensity for the amorphization under identical conditions. The study finds that all the modeled samples maintain physical stability across the working temperatures ranging from 100 to 600 K. The study also explores the impact of varying shear stress values on the atomic amorphization. Increasing the applied shear stress increases both the maximum stress and dislocation stress, with the ∑19 structure being the most affected. At 600 K, the maximum atomic stress required to initiate the amorphization in the ∑19, ∑9, and ∑3 structures is found to be 9.41, 10.02, and 10.39 GPa, respectively, corresponding to the external shear stresses of 1.36, 160, and 1.55 GPa, respectively. The study concludes that both working temperature and applied external shear stress are critical factors in the amorphization of silicon bi-crystals.</p></div>","PeriodicalId":524,"journal":{"name":"Computational Particle Mechanics","volume":"12 4","pages":"2207 - 2226"},"PeriodicalIF":2.8,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144880737","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A comparative study of JKR and DMT contact models for the DEM simulation of powder spreading in additive manufacturing","authors":"Sujith Reddy Jaggannagari,&nbsp;Yixiang Gan,&nbsp;Ratna Kumar Annabattula","doi":"10.1007/s40571-024-00894-w","DOIUrl":"10.1007/s40571-024-00894-w","url":null,"abstract":"<div><p>Powder spreading is the fundamental and most important process of powder bed fusion additive manufacturing. Powder particles experience cohesive forces due to their micron size, and these forces influence the quality of the layer. The dynamics of powder spreading is simulated using the discrete element method (DEM). DEM contact models with non-cohesive and cohesive interactions were used in past studies. This work compares two predominant cohesion contact models, the Johnson–Kendall–Roberts (JKR) and Derjaguin–Muller–Toporov (DMT). The influence of cohesion parameters and particle size on the spread layer quality is analysed. Additionally, mesoscopic analysis is carried out to gain insights into the behaviour of the spreading mechanism. The Tabor parameter (<span>(lambda _{textrm{T}})</span>) that establishes the suitability of a specific cohesion model is investigated in the context of powder spreading process. Both models predict similar packing fractions at lower <span>(lambda _{textrm{T}})</span>, whereas, at higher values of the <span>(lambda _{textrm{T}})</span>, the contact forces of the JKR and DMT models diverge, leading to differences in packing fractions and local particle configurations in the spread layer. The findings demonstrate that the JKR model is applicable across the entire range of Tabor parameter.</p></div>","PeriodicalId":524,"journal":{"name":"Computational Particle Mechanics","volume":"12 3","pages":"1683 - 1699"},"PeriodicalIF":2.8,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145166191","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Particle morphology quantification and regeneration based on triangle side ratio","authors":"Huayu Qi,&nbsp;Wei Liu,&nbsp;Fuyuan Qin","doi":"10.1007/s40571-025-00919-y","DOIUrl":"10.1007/s40571-025-00919-y","url":null,"abstract":"<div><p>Particle morphology quantification and regeneration play fundamental roles in understanding the physical behaviors of particulate materials. However, the current utilization of image technology for particle characterization faces limitations in descriptive and computational effect. To address this issue, a multi-scale particle morphology quantification approach based on the principle of triangle side ratio (TSR) has been proposed. This includes the TSR-T, TSR-A, and TSR-F methods, which quantify the three aspects of particle morphology: surface texture, angularity, and form, respectively. The descriptors generated by the TSR quantification approach have a clear physical significance, aligning the quantification outcomes with human subjective perception. This approach provides a comprehensive characterization of particle morphology without introducing information redundancy. Furthermore, combining the descriptor derived from the TSR quantification, we have developed an optimized particle regeneration method based on Fourier coefficients. The optimized method independently controls the reconstruction of the particle morphology at each level through different control coefficients. There is no obvious coupling effect between the different control coefficients, realizing the precise control of particle morphology regeneration.</p></div>","PeriodicalId":524,"journal":{"name":"Computational Particle Mechanics","volume":"12 4","pages":"2295 - 2312"},"PeriodicalIF":2.8,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144880726","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comment on the paper “computational 3D-modeling and simulations of generalized heat transport enhancement in cross-fluids with multi-nanoscale particles using galerkin finite element method, Abdulaziz Alsenafi, M. Nawaz, computational particle mechanics https://doi.org/10.1007/s40571-024–00727-w”","authors":"Asterios Pantokratoras","doi":"10.1007/s40571-025-00920-5","DOIUrl":"10.1007/s40571-025-00920-5","url":null,"abstract":"<div><p>Many serious errors exist in the above paper.</p></div>","PeriodicalId":524,"journal":{"name":"Computational Particle Mechanics","volume":"12 4","pages":"2313 - 2315"},"PeriodicalIF":2.8,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s40571-025-00920-5.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144880958","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation on the shear behavior of thin-layer grouted joints: discrete element analysis and analytical model","authors":"Chaoyang Zhang,&nbsp;Chong Jiang,&nbsp;Li Pang","doi":"10.1007/s40571-024-00898-6","DOIUrl":"10.1007/s40571-024-00898-6","url":null,"abstract":"<div><p>As a common geological structure in engineering, the current research on the shear deformation characteristics of grouted joints remains confined to laboratory experiments. Establishing a shear analytical model for grouted joints holds significant theoretical value. Focusing on thin-layer grouted joints, this work investigated the macro-mechanical properties and micro-fracture behavior of thin-layer grouted joints under shear loads numerically by generating discrete element method (DEM) models with the particle flow code in two dimensions (PFC^2D). The shear process was divided into three phases: compressive and elastic deformation (Phase I), strain hardening and softening (Phase II), and residual deformation (Phase III). Subsequently, by decomposing the shear deformation in Phase I into closure compression of the grout layer and elastic deformation of the composite load-bearing structure composed of the cement mortar skeleton and rock, an analytical solution for the shear behavior in Phase I was derived. In Phase II, homogenization theory was utilized to model the thin-layer grouted joint as a macroscopically isotropic material composed of multiple anisotropic composite elements. To predict strain hardening and softening behavior, a three-parameter modified damage model was developed using damage theory. Finally, the proposed analytical model was validated through comparisons with numerical simulation results and direct shear test results from other studies, accompanied by a discussion of the model parameters.</p></div>","PeriodicalId":524,"journal":{"name":"Computational Particle Mechanics","volume":"12 3","pages":"1751 - 1771"},"PeriodicalIF":2.8,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145163110","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A comparative study on fast convolution-based method for non-ordinary state-based peridynamics","authors":"Xingchuan Liao,&nbsp;Jian Zhou,&nbsp;Xiaonan Shang,&nbsp;Fushen Liu","doi":"10.1007/s40571-025-00902-7","DOIUrl":"10.1007/s40571-025-00902-7","url":null,"abstract":"<div><p>In this paper, a comprehensive comparison is conducted between the fast convolution-based and the traditional non-ordinary state-based peridynamics methods, in terms of computational accuracy, fracture paths, computational efficiency, volume correction, and surface effects. The numerical results indicate that fast convolution-based method for non-ordinary state-based peridynamics (FCBM-NOSBPD) exhibits good accuracy with better computational efficiency. A volume correction method has been proposed and firstly applied to the framework of FCBM-NOSBPD method with fast Fourier transform (FFT) algorithm to further enhance the accuracy. The surface effects near displacement boundaries observed with the FCBM-NOSBPD method are consistent with those observed with the NOSBPD method. However, near free surfaces with stress concentrations, the FCBM-NOSBPD method exhibits more pronounced surface effects. A spectral representation method with a finite deformation formulation is incorporated into the FCBM-NOSBPD framework for the first time. The feasibility of this approach is validated through comparisons with results obtained using small deformation formulations. The comparative study may provide insights into FCBM-NOSBPD method and enhance our understanding of efficiently solving finite deformation fracture problems using peridynamics (PD) methods.</p></div>","PeriodicalId":524,"journal":{"name":"Computational Particle Mechanics","volume":"12 3","pages":"1839 - 1859"},"PeriodicalIF":2.8,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145163109","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Study on the stability macro- and microanalysis of tailings dam by monazite waste solidification technology","authors":"Lin Cheng,&nbsp;Yang Cao,&nbsp;Chunhui Ma,&nbsp;Liangcai Hu,&nbsp;Anan Zhang,&nbsp;Yuheng Zhang","doi":"10.1007/s40571-025-00905-4","DOIUrl":"10.1007/s40571-025-00905-4","url":null,"abstract":"<div><p>As a primary raw material for rare earth production, monazite is often associated with radioactive isotopes such as lanthanum and cerium. In order to further reduce the possibility of diffusion and enhance the stability of tailings dams, this study attempts to solidify the flowable monazite waste into solid or semisolid states by adding different types and proportions of solidifying materials. The strength characteristics of the modified soil were studied through strength tests, and the results showed that blast furnace slag exhibited the best solidification effect. Discrete element method was employed to conduct numerical calculations on the stability of tailings dams, analyzing the stability of tailings dams under different solidification schemes and slope ratios. It was found that increasing the slope ratio would lead to a decrease in the stability of tailings dams. Macroscopic and microscopic deformation characteristics of the tailings dam were analyzed: the distribution patterns of dam body velocity and displacement were generally consistent, and the simulated principal stresses were slightly larger but distributed similarly to finite element results. Microstructure analysis revealed a significant increase in contact force after solidification compared to before. This study demonstrates that employing solidification measures for monazite waste tailings dams can enhance stability, reduce environmental pollution, save cement consumption and is crucial for establishing a green ecological production system.</p></div>","PeriodicalId":524,"journal":{"name":"Computational Particle Mechanics","volume":"12 4","pages":"2059 - 2079"},"PeriodicalIF":2.8,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144880837","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Study on the unloading mechanism of layered rock slopes with weak interlayers during excavation based on the FDM-DEM method","authors":"Li Chenyu,&nbsp;Shi Chong,&nbsp;Zhu XianDa,&nbsp;Ding YiGe,&nbsp;Zhang Cong","doi":"10.1007/s40571-025-00911-6","DOIUrl":"10.1007/s40571-025-00911-6","url":null,"abstract":"<div><p>The excavation of slopes frequently leads to landslides, posing significant risks to infrastructure and human safety. To investigate the damage mechanisms of rocky slopes with weak interlayers resulting from the unloading effects of excavation, we propose a three-dimensional finite difference method-discrete element method (FDM-DEM) slope excavation model that accounts for these unloading effects. This study establishes and analyzes a numerical model situated within the context of a typical rocky slope featuring a weak interlayer located behind the Pankou Pumping and Storage Hydropower Station. The simulation results indicate that the overall deformation of the slope increases due to the unloading effects of excavation. Notably, the majority of the interfaces between the weak interlayer and the overlying rock mass experience shear damage, which facilitates the downward sliding of the overlying rock along the shear surface. This phenomenon leads to bulging at the foot of the slope, ultimately resulting in routed deformation. The weak interlayer is identified as a critical factor influencing the damage associated with slope excavation. We further investigate the relationship between the bond strength of slightly weathered siliceous slate and the bond strength/friction coefficient of the weak interlayer to better understand their impact on slope stability. The results demonstrate a negative correlation between the bond strength and friction coefficient of the weak interlayers and slope displacement; as the bond strength/friction coefficient decreases, slope deformation increases. However, the favorable mechanical properties of the rock mass at the foot of the slope inhibit sliding along the interlayer. A reduction in the bond strength of siliceous slate to levels below its original strength results in an increased bending of the rock mass at the slope's base. When bond strength decreases to 0. 5 times its original value, noticeable bending occurs. Additionally, excessive moisture contributes to the fracturing of the upper rock mass, prompting downward sliding. Throughout this process, the upper rock body undergoes tension, cracking, and disintegration, leading to the bending, sliding, and cracking of the slope. This study provides valuable insights into the damage mechanisms associated with slope instability during excavation and unloading.</p></div>","PeriodicalId":524,"journal":{"name":"Computational Particle Mechanics","volume":"12 4","pages":"2163 - 2182"},"PeriodicalIF":2.8,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144880833","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Analysis of factors effect on the shear characteristics of granular soils under conditions of increasing axial stress in biaxial compression test via DEM","authors":"Zhuan Wu,&nbsp;Liang Huang,&nbsp;Qing-lu Deng","doi":"10.1007/s40571-025-00910-7","DOIUrl":"10.1007/s40571-025-00910-7","url":null,"abstract":"<div><p>The physical and mechanical properties of granular soils are strongly related to the overlying stresses to which they are subjected. In particular, during the engineering construction phase, which involves activities like foundation stacking and building construction, the applied loads on the soil increase continuously over time. Unfortunately, current stress-controlled compression geotechnical tests have not adequately considered this situation. Therefore, this study aims to examine the effects of various factors, including void ratio, confining stress, stress loading rate, and particle shape, on both macroscopic shear properties and microscopic characteristics of granular soils under conditions of increasing axial stress in biaxial compression numerical simulations. The results show that: (1) In stress-controlled tests on granular soils, samples exhibit three different shear behaviors as the void ratio varies; (2) the confining stress and particle shape will change the magnitude of the deviatoric stresses and axial strains in the peak state of the sample, but not their trends; (3) the stress loading rate does not affect the strength of the samples. Therefore, the loading rate can be increased appropriately to improve the computational efficiency of the numerical model. These findings will enhance understanding of the time-dependent behavior of granular soils and provide valuable insights for engineering applications, particularly in soil mechanics, foundation treatment, and slope stability.</p></div>","PeriodicalId":524,"journal":{"name":"Computational Particle Mechanics","volume":"12 4","pages":"2151 - 2162"},"PeriodicalIF":2.8,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144880781","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Developing a multi-scale model for the simulation of adsorption phenomena based on MD and CA: a Li-ion battery case study","authors":"Omid Ziaee,&nbsp;Naeem Zolfaghari,&nbsp;Mostafa Baghani,&nbsp;Mahdi Bodaghi,&nbsp;Majid Baniassadi","doi":"10.1007/s40571-025-00907-2","DOIUrl":"10.1007/s40571-025-00907-2","url":null,"abstract":"<div><p>Adsorption, an essential surface phenomenon, is involved in many industries, from water purification to energy storage and carbon capture, aiming at negative emission technologies. The need to synthesize new materials for these applications necessitates the development of new, flexible modeling tools to simulate complex conditions. This work introduces a multi-scale model to simulate various adsorption scenarios. It involves simulating the details of interatomic interactions in molecular dynamics simulations and scaling up to a laboratory scale through cellular automaton modeling. To showcase its capabilities, we utilized the simplest form of the model to simulate Li-ion adsorption on the surface of an anatase TiO₂ sheet. The probability of adsorption and desorption for a Li-ion is quantitatively determined through molecular dynamics simulations and subsequently incorporated into the cellular automaton model. This secondary model simulates the kinetic process of adsorption and quantifies the equilibrium degree of surface coverage across varying concentrations, facilitating comparison with the Langmuir isotherm. An inverse relationship between surface coverage and temperature is consistent with theoretical predictions. Given the model’s computational efficiency, which complements molecular dynamics simulations, it offers extensive potential for extension across a broad spectrum of applications where adsorption, intercalation, diffusion, and other critical surface phenomena are fundamental.</p></div>","PeriodicalId":524,"journal":{"name":"Computational Particle Mechanics","volume":"12 4","pages":"2101 - 2114"},"PeriodicalIF":2.8,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s40571-025-00907-2.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144880706","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}