Computational Materials Science

Title Publication Date Language Citations
Nonlocal scale effects on wave propagation in multi-walled carbon nanotubes2009/12/01English102
Opto-electronic properties of non-fullerene fused-undecacyclic electron acceptors for organic solar cells2019/03/01English102
Data mining and accelerated electronic structure theory as a tool in the search for new functional materials2009/02/01English102
Lattice dynamics and electronic structures of Ti3C2O2 and Mo2TiC2O2 (MXenes): The effect of Mo substitution2016/11/01English102
2D cellular automaton simulation of the recrystallization texture of an IF sheet steel under consideration of Zener pinning2005/12/01English102
Stiffness prediction of graphene nanoplatelet/epoxy nanocomposites by a combined molecular dynamics–micromechanics method2014/09/01English101
Machine learning in materials science: From explainable predictions to autonomous design2021/06/01English101
Vibration analysis of orthotropic graphene sheets embedded in Pasternak elastic medium using nonlocal elasticity theory and differential quadrature method2010/11/01English101
Simulation of discontinuous dynamic recrystallization in pure Cu using a probabilistic cellular automaton2010/06/01English101
Lattice dynamics of Mg2Si and Mg2Ge compounds from first-principles calculations2008/05/01English101
Numerical study of free convection magnetohydrodynamic heat and mass transfer from a stretching surface to a saturated porous medium with Soret and Dufour effects2009/07/01English101
Computational limits of classical molecular dynamics simulations1995/11/01English100
First-principles investigation of structural, mechanical and electronic properties for Cu–Ti intermetallics2016/10/01English100
Physical properties of predicted Ti2CdN versus existing Ti2CdC MAX phase: An ab initio study2016/02/01English100
The self-consistent ab initio lattice dynamical method2009/01/01English99
Buckling analysis of single walled carbon nanotube on Winkler foundation using nonlocal elasticity theory and DTM2011/01/01English99
First-principles studies of the electronic and elastic properties of metal nitrides XN (X= Sc, Ti, V, Cr, Zr, Nb)2012/01/01English99
Modelling of laser forming – An review2009/10/01English99
A data-driven statistical model for predicting the critical temperature of a superconductor2018/11/01English99
Ab initio calculations of structural, optical and thermoelectric properties for CoSb3 and ACo4Sb12 (A=La, Tl and Y) compounds2012/12/01English99
FEM prediction of buckling distortion induced by welding in thin plate panel structures2008/10/01English99
Using machine learning and feature engineering to characterize limited material datasets of high-entropy alloys2020/04/01English99
Ab initio study of the structural, elastic, electronic and optical properties of the antiperovskite SbNMg32007/06/01English98
Effect of three-dimensional melt pool convection on process characteristics during laser cladding2009/08/01English98
Modelling the coupling between hydrogen diffusion and the mechanical behaviour of metals2016/09/01English98
A numerical study on magnetostrictive phenomena in magnetorheological elastomers2016/11/01English97
Non-linear extension of FFT-based methods accelerated by conjugate gradients to evaluate the mechanical behavior of composite materials2013/09/01English97
Microstructure prediction of the austenite recrystallization during multi-pass steel strip hot rolling: A cellular automaton modeling2008/12/01English97
Multi-scale modeling of solidification and microstructure development in laser keyhole welding process for austenitic stainless steel2015/02/01English97
Characterization and modelling of failure initiation in DP steel2013/07/01English96