Computational Materials Science

Title Publication Date Language Citations
Ground state properties and structural phase transition of beryllium chalcogenides2006/04/01English67
Analysis of nonlinear vibrations of double-walled carbon nanotubes conveying fluid2009/06/01English67
High-pressure behavior of crystalline FOX-7 by density functional theory calculations2008/06/01English67
Determination of welding heat source parameters from actual bead shape2012/03/01English67
Numerical simulation of material flow behavior of friction stir welding influenced by rotational tool geometry2012/10/01English67
Effects of inter-fiber spacing and thermal residual stress on transverse failure of fiber-reinforced polymer–matrix composites2013/02/01English67
A meshless adaptive multiscale method for fracture2015/01/01English67
Stability of single-wall silicon carbide nanotubes – molecular dynamics simulations2008/10/01English67
Influence of CNT functionalization on the interphase region between CNT and polymer2015/01/01English67
D-A-π-A based organic dyes for efficient DSSCs: A theoretical study on the role of π-spacer2019/04/01English67
Mechanical properties of defective hybrid graphene-boron nitride nanosheets: A molecular dynamics study2018/06/01English67
Modelling of safety glass for crash simulation2003/11/01English67
Modelling of anisotropic work-hardening behaviour of metallic materials subjected to strain-path changes2005/03/01English67
A multiphysics model for the in situ stress analysis of the separator in a lithium-ion battery cell2014/02/01English66
Stretch-flangeability characterisation of multiphase steel using a microstructure based failure modelling2009/05/01English66
Hybrid carbon/glass fiber composites: Micromechanical analysis of structure–damage resistance relationships2014/01/01English66
Finite element analysis of tensile testing with emphasis on necking2007/11/01English66
Molecular dynamics simulation of cross-linked epoxy resin and its interaction energy with graphene under two typical force fields2018/02/01English66
PAOFLOW: A utility to construct and operate on ab initio Hamiltonians from the projections of electronic wavefunctions on atomic orbital bases, including characterization of topological materials2018/02/01English66
Phase-field lattice Boltzmann simulations of multiple dendrite growth with motion, collision, and coalescence and subsequent grain growth2018/05/01English66
Improved LDA-1/2 method for band structure calculations in covalent semiconductors2018/10/01English66
Large-scale ab initio simulations based on systematically improvable atomic basis2016/02/01English65
Computational thermal conductivity in porous materials using homogenization techniques: Numerical and statistical approaches2015/02/01English65
Exact solutions for rectangular Mindlin plates under in-plane loads resting on Pasternak elastic foundation. Part II: Frequency analysis2009/01/01English65
Challenges in computational materials science: Multiple scales, multi-physics and evolving discontinuities2008/07/01English65
Thermal stabilities, elastic properties and electronic structures of B2-MgRE (RE=Sc, Y, La) by first-principles calculations2013/02/01English65
Multiscale modelling of two-phase Ceramic Matrix Composites2011/02/01English65
Intermolecular interactions and molecular docking investigations on 4-methoxybenzaldehyde2018/06/01English65
Rapid multiphase-field model development using a modular free energy based approach with automatic differentiation in MOOSE/MARMOT2017/05/01English65
A study on the influence of clamping on welding distortion2009/06/01English65