Computational Materials Science

Title Publication Date Language Citations
The high hydrogen storage capacities of Li-decorated borophene2017/09/01English73
Influence of grain shape on the planar anisotropy of rolled steel sheets – evaluation of three models2009/05/01English73
Substitutional solution of silicon in cementite: A first-principles study2009/02/01English73
Pinning effect of spheroid second-phase particles on grain growth studied by three-dimensional phase-field simulations2010/08/01English73
Electronic structure, optical properties and band edges of layered MoO3: A first-principles investigation2017/04/01English72
Three-dimensional phase field simulation of the effect of anisotropy in grain-boundary mobility on growth kinetics and morphology of grain structure2007/07/01English72
Numerical simulation of microstructural evolution during sintering at the mesoscale in a 3D powder compact2010/04/01English72
A micromechanical model for interpenetrating multiphase composites2003/11/01English72
A divide-and-conquer/cellular-decomposition framework for million-to-billion atom simulations of chemical reactions2007/02/01English72
A comparison of different methods of Young’s modulus determination for single-wall carbon nanotubes (SWCNT) using molecular dynamics (MD) simulations2006/12/01English72
Hybrid genetic algorithms and support vector regression in forecasting atmospheric corrosion of metallic materials2008/12/01English72
Axial vibration of carbon nanotube heterojunctions using nonlocal elasticity2010/09/01English72
The mechanism of ductile deformation in ductile regime machining of 6H SiC2015/02/01English72
Modelling mechanical properties for non-hardenable aluminium alloys2007/11/01English72
Geometrically non-linear modeling of the Portevin–Le Chatelier effect2009/02/01English72
Multiscale concurrent topology optimization for cellular structures with multiple microstructures based on ordered SIMP interpolation2018/12/01English72
A comparative study on Arrhenius-type constitutive equations and artificial neural network model to predict high-temperature deformation behaviour in 12Cr3WV steel2012/09/01English72
First principles study of structural phase stability of wide-gap semiconductors MgTe, MgS and MgSe2009/12/01English71
Effect of exchange–correlation on first-principles-driven lattice thermal conductivity predictions of crystalline silicon2015/12/01English71
Optimal tool angles for equal channel angular extrusion of strain hardening materials by finite element analysis2004/08/01English71
Micro–macro modelling of the effects of the grain size distribution on the plastic flow stress of heterogeneous materials2007/03/01English71
Predicted Janus monolayer ZrSSe with enhanced n-type thermoelectric properties compared with monolayer ZrS22019/04/01English71
The effects of temperature dependent viscosity and thermal conductivity on unsteady MHD convective heat transfer past a semi-infinite vertical porous moving plate with variable suction2007/08/01English71
First-principles study on the mechanical, electronic and magnetic properties of Fe3C2008/12/01English71
Lithium-doped triazine-based graphitic C3N4 sheet for hydrogen storage at ambient temperature2014/01/01English71
Numerical simulation of laser full penetration welding2009/01/01English71
3D polycrystalline microstructure reconstruction from FIB generated serial sections for FE analysis2007/12/01English71
Damage and failure processes of hybrid joints: Adhesive bonded aluminium plates reinforced by rivets2011/02/01English71
Effects of alloying elements on elastic properties of Ni by first-principles calculations2009/11/01English71
Experimental and numerical failure criterion for formability prediction in sheet metal forming2008/07/01English71