Binchang Ma¹, Xinhai Yu², Gang Huang^3,*

CMC-Computers, Materials & Continua, Vol.86, No.1, pp. 1-21, 2026, DOI:10.32604/cmc.2025.071320 - 10 November 2025

Abstract Vacancy defects, as fundamental disruptions in metallic lattices, play an important role in shaping the mechanical and electronic properties of aluminum crystals. However, the influence of vacancy position under coupled thermomechanical fields remains insufficiently understood. In this study, transmission and scanning electron microscopy were employed to observe dislocation structures and grain boundary heterogeneities in processed aluminum alloys, suggesting stress concentrations and microstructural inhomogeneities associated with vacancy accumulation. To complement these observations, first-principles calculations and molecular dynamics simulations were conducted for seven single-vacancy configurations in face-centered cubic aluminum. The stress response, total energy, density of states More >

W. W. Lu, J. N. Ding, Z. Y. Wang, Y. C. Wei, Y. P. Chen, J. Xu^*

Chalcogenide Letters, Vol.21, No.8, pp. 631-640, 2024, DOI:10.15251/CL.2024.218.631

Abstract Photocatalytic synthesis of hydrogen peroxide offers an effective solution to the energy crisis. The design and development of high-activity and low-cost photocatalysts are crucial for H₂O₂ production. In this work, Zn_0.4Cd_0.6S with abundant S vacancies (S_V-ZCS) is developed for H₂O₂ photosynthesis under 405 nm LED illumination without additional cocatalysts. The S vacancies serve as photo-generated electron trap centers, effectively extending the lifetimes of photogenerated carriers and promoting the separation of photoelectric carriers. Additionally, S_V-ZCS is endowed with enhanced light capture capability, enhancing the overall photocatalytic activity for H₂O₂ production. The results were in line with expectations, the S_V-ZCS samples More >

Mingjian Li, Ping Yang^*, Pengyang Zhao

CMES-Computer Modeling in Engineering & Sciences, Vol.140, No.2, pp. 2019-2034, 2024, DOI:10.32604/cmes.2024.048334 - 20 May 2024

Abstract The experimental results in previous studies have indicated that during the ductile fracture of pure metals, vacancies aggregate and form voids at grain boundaries. However, the physical mechanism underlying this phenomenon remains not fully understood. This study derives the equilibrium distribution of vacancies analytically by following thermodynamics and the micromechanics of crystal defects. This derivation suggests that vacancies cluster in regions under hydrostatic compression to minimize the elastic strain energy. Subsequently, a finite element model is developed for examining more general scenarios of interaction between vacancies and grain boundaries. This model is first verified and More >

Vineetha Mathai^*, P. Indumathi

Intelligent Automation & Soft Computing, Vol.33, No.3, pp. 1729-1746, 2022, DOI:10.32604/iasc.2022.024234 - 24 March 2022

Abstract An identification of unfilled primary user spectrum using a novel method is presented in this paper. Cooperation among users with the utilization of machine learning methods is analyzed. Learning methods are applied to construct the classifier, which selects the suitable fusion algorithm for the considered environment so that the out of band sensing is performed efficiently. Sensing performance is looked into with the existence of fading and it is observed that sensing performance degrades with fading which coincides with earlier findings. From the simulation, it can be inferred that Weibull fading outperforms all the other… More >

Yeau-Ren Jeng¹,Ping-Chi Tsai¹,Guo-Zhe Huang¹, I-Ling Chang¹

CMC-Computers, Materials & Continua, Vol.11, No.2, pp. 109-126, 2009, DOI:10.3970/cmc.2009.011.109

Abstract This study performs a series of Molecular Dynamics (MD) and Molecular Statics (MS) simulations to investigate the mechanical properties of single-walled carbon nanotubes (SWCNTs) under a uniaxial tensile strain. The simulations focus specifically on the effects of the nanotube helicity, the nanotube diameter and the percentage of vacancy defects on the bond length, bond angle and tensile strength of zigzag and armchair SWCNTs. In this study, a good agreement is observed between the MD and MS simulation results for the stress-strain response of the SWCNTs in both the elastic and the plastic deformation regimes. The… More >

E. Kuramoto, K. Ohsawa, T. Tsutsumi¹

CMES-Computer Modeling in Engineering & Sciences, Vol.3, No.2, pp. 193-200, 2002, DOI:10.3970/cmes.2002.003.193

Abstract In order to investigate the interaction of point defects with a dislocation, an interstitial cluster or a SFT (stacking fault tetrahedron), computer simulation has been carried out in model Fe and Ni crystals. The capture zone (the region where the interaction energy is larger than kT) was determined for various interactions. Calculated capture zone for T =500°C for SIAs (crowdion and dumbbell) around a straight edge dislocation is larger than that for a vacancy in both Fe and Ni. Capture zones for Ni are larger than those for Fe, suggesting that Ni (fcc) has a More >