Shuo Wang, Yang Chen, Jia Li^*, Qihong Fang^*

The International Conference on Computational & Experimental Engineering and Sciences, Vol.33, No.4, pp. 1-1, 2025, DOI:10.32604/icces.2025.010700

Abstract High entropy alloys (HEA) are considered as the candidate materials for the next generation of nuclear systems due to the excellent high temperature properties and radiation resistance. However, for the lack of atomic lattice distortion information from the micromechanical description, the existing simulation methods are difficult to capture the microstructure and damage evolution of the HEA at submicron scale. To address this, we develop the random field theory informed discrete dislocation dynamics simulations based on the results of high-resolution transmission electron microscopy to systematically clarify the role of heterogeneous lattice strain on the complex interactions… More >

Weizheng Lu, Shuo Wang, Yang Chen, Jia Li^*, Qihong Fang^*

The International Conference on Computational & Experimental Engineering and Sciences, Vol.33, No.3, pp. 1-1, 2025, DOI:10.32604/icces.2025.010711

Abstract The multi-principal elemental alloys (MPEAs) exhibit excellent combinations of mechanical properties and radiation-resistant, are considered potential candidates for aerospace industries and advanced reactors. However, the quantitative contribution of microstructure on the strengthening mechanism remains challenging at the micro-scale, which greatly limits the long-term application. To address this, we developed a hierarchical multiscale simulation framework that covers potential physical mechanisms to explore the hardening effects of chemical short-range order (CSRO) and irradiation defects in MPEA. Firstly, by combining atomic simulation, discrete dislocation dynamics, and crystal plasticity finite element method, a hierarchical cross-scale model covering heterostructure lattice… More >

Jing Wu¹, E Zhou¹, An Huang¹, Hongbin Zhang², Ming Hu³, Guangzhao Qin^1,*

The International Conference on Computational & Experimental Engineering and Sciences, Vol.32, No.3, pp. 1-2, 2024, DOI:10.32604/icces.2024.012552

Abstract High thermal conductivity substrate plays a significant role for efficient heat dissipation of electronic devices, and it is urgent to optimize the interfacial thermal resistance. As a novel material with ultra-high thermal conductivity second only to diamond, boron arsenide (BAs) shows promising applications in electronics cooling [1,2]. By adopting multi-scale simulation method driven by machine learning potential, we systematically study the thermal transport properties of boron arsenide, and further investigate the interfacial thermal transport in the GaN-BAs heterostructures. Ultrahigh interfacial thermal conductance of 260 MW m^-2K^-1 is achieved, which agrees well with experimental measurements, and the More >

Yoshitaka Umeno^1,*, Atsushi Kubo², Emi Kawai¹

The International Conference on Computational & Experimental Engineering and Sciences, Vol.32, No.1, pp. 1-2, 2024, DOI:10.32604/icces.2024.012708

Abstract Fatigue fracture accounts for a substantial fraction of failure cases in industrial products, especially in metal materials. While the mechanism of fatigue crack propagation can be understood in the mechanical point of view considering the effect of microstructures and crystal orientations on crack growth, there is still much room for investigations of the mechanism of fatigue crack formation under cyclic loading. It is widely understood that the fatigue crack formation in macroscopic metal materials originates in the persistent slip band (PSB) formed as a result of self-organization of dislocation structures [1]. Nevertheless, the PSB formation… More >

Yang Chen¹, Baobin Xie¹, Weizheng Lu¹, Jia Li^1,*, Qihong Fang^1,*

The International Conference on Computational & Experimental Engineering and Sciences, Vol.30, No.4, pp. 1-2, 2024, DOI:10.32604/icces.2024.011624

Abstract In order to accurately predict and evaluate the mechanical properties of multi-principal element alloys (MPEAs), some new models and simulation methods need to be developed to solve the problems caused by its unique natural characteristics, such as severe lattice distortion. The existing models are based on the development of low concentration alloys, and cannot be well applied to MPEAs. Here, we develop i) the random field theory informed discrete dislocation dynamics simulations based on high-resolution transmission electron microscopy, to systematically clarify the role of heterogeneous lattice strain on the complex interactions between the dislocation loop… More >

Yehao Long, Jing Zhong^*, Tongdi Zhang, Li Chen, Lijun Zhang^*

CMC-Computers, Materials & Continua, Vol.79, No.3, pp. 3435-3453, 2024, DOI:10.32604/cmc.2024.051629 - 20 June 2024

Abstract Physical Vapor Deposited (PVD) TiAlN coatings are extensively utilized as protective layers for cutting tools, renowned for their excellent comprehensive performance. To optimize quality control of TiAlN coatings for cutting tools, a multi-scale simulation approach is proposed that encompasses the microstructure evolution of coatings considering the entire preparation and service lifecycle of PVD TiAlN coatings. This scheme employs phase-field simulation to capture the essential microstructure of the PVD-prepared TiAlN coatings. Moreover, cutting simulation is used to determine the service temperature experienced during cutting processes at varying rates. Cahn-Hilliard modeling is finally utilized to consume the More >

Yuxi Xie, Shaofan Li^*

CMES-Computer Modeling in Engineering & Sciences, Vol.129, No.3, pp. 1419-1440, 2021, DOI:10.32604/cmes.2021.016756 - 25 November 2021

Abstract The microstructure of crystal defects, e.g., dislocation patterns, are not arbitrary, and it is possible that some of them may be related to the microstructure of crystals itself, i.e., the lattice structure. We call those dislocation patterns or substructures that are related to the corresponding crystal microstructure as the Geometrically Compatible Dislocation Patterns (GCDP). Based on this notion, we have developed a Multiscale Crystal Defect Dynamics (MCDD) to model crystal plasticity without or with minimum empiricism. In this work, we employ the multiscale dislocation pattern dynamics, i.e., MCDD, to simulate crystal plasticity in body-centered cubic (BCC) single More >

H.Q. Nguyen¹, C.-D. Tran¹, T. Tran-Cong¹

CMES-Computer Modeling in Engineering & Sciences, Vol.109-110, No.4, pp. 361-403, 2015, DOI:10.3970/cmes.2015.109.361

Abstract In this paper, an Integrated Radial Basis Function (IRBF)-based multiscale method is used to simulate the rheological properties of dilute fibre suspensions. For the approach, a fusion of the IRBF computation scheme, the Discrete Adaptive Viscoelastic Stress Splitting (DAVSS) technique and the Fibre Configuration Field has been developed to investigate the evolution of the flow and the fibre configurations through two separate computational processes. Indeed, the flow conservation equations, which are expressed in vorticity-stream function formulation, are solved using IRBF-based numerical schemes while the evolution of fibre configuration fields governed by the Jeffery’s equation is… More >

Y. Senda, M. Fujio, S. Shimamura, J. Blomqvist, R. M Nieminen

The International Conference on Computational & Experimental Engineering and Sciences, Vol.18, No.3, pp. 93-94, 2011, DOI:10.3970/icces.2011.018.093

Abstract Atomistic molecular dynamics simulation for"polymer melts has been performed inten-sively and revealed the dynamical behavior of atomistic"chain structure in the melt. These atomistic"calculations, however, have been limited by the massive computational costs because of macroscopic properties of long chain polymer. It would be highly de-sirable to use a multiscale approach covering atomistic and macroscopic behavior of the polymer melt. We have developed computational method coupling atomic model and continuum model [1] and applied the method to polymer melt consisted of the long chain polymers. The polymer molecule is coarse-grained into meso-scopic model by so-called spring- More >

Xiaowei Zeng¹

CMES-Computer Modeling in Engineering & Sciences, Vol.74, No.3&4, pp. 183-202, 2011, DOI:10.3970/cmes.2011.074.183

Abstract This paper presents an atomistic field theory and its application in modeling and simulation of nano/micro materials. Atomistic formulation and finite element implementation of the atomistic field theory is briefly introduced. Numerical simulations based on the field theory are performed to investigate the material behaviors of bcc iron at coarse-grained scale and we have obtained the mechanical strength and elastic modulus, which are in good agreement with results by first principles calculations. Also the nanoscale deformation and failure mechanism are revealed in bcc iron nanorods under simple tension. It is interesting to observe that under More >