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 >

Tianyi Li^1,2, Xin Gu², Qing Zhang^2,*

CMES-Computer Modeling in Engineering & Sciences, Vol.140, No.1, pp. 339-361, 2024, DOI:10.32604/cmes.2024.047566 - 16 April 2024

Abstract This study proposes a comprehensive, coupled thermomechanical model that replaces local spatial derivatives in classical differential thermomechanical equations with nonlocal integral forms derived from the peridynamic differential operator (PDDO), eliminating the need for calibration procedures. The model employs a multi-rate explicit time integration scheme to handle varying time scales in multi-physics systems. Through simulations conducted on granite and ceramic materials, this model demonstrates its effectiveness. It successfully simulates thermal damage behavior in granite arising from incompatible mineral expansion and accurately calculates thermal crack propagation in ceramic slabs during quenching. To account for material heterogeneity, the More >

Xianqiao Wang¹, James D. Lee¹

CMES-Computer Modeling in Engineering & Sciences, Vol.62, No.2, pp. 150-170, 2010, DOI:10.3970/cmes.2010.062.150

Abstract The concurrent methods for coupling molecular dynamics with continuum thermodynamics offer a myriad of challenging problems, mostly related with energy transmission, wave reflection, and damage propagation at the interfaces between the continuum description and the discrete description. In this work, by virtue of the atomistic field theory (AFT), we present an analysis to reconcile the compatibility between atomic region and continuum region and to calculate the matching temperature field of a heat conduction problem in a concurrent atomistic/continuum system. First, formulation of AFT with finite temperature and its corresponding finite element implementation are briefly introduced. More >