Computational Materials Science

Title Publication Date Language Citations
Can machine learning find extraordinary materials?2020/03/01English54
Learning to fail: Predicting fracture evolution in brittle material models using recurrent graph convolutional neural networks2019/05/01English54
Combined notch and size effect modeling in a local probabilistic approach for LCF2018/02/01English54
Structure and strength of 〈110〉 tilt grain boundaries in bcc Fe: An atomistic study2010/08/01English54
Phase field investigation of dendrite growth in the welding pool of aluminum alloy 2A14 under transient conditions2014/02/01English54
Bismuth alloying in GaAs: a first-principles study2008/10/01English53
Numerical modelling crack propagation under Mode II fracture in plain concretes containing siliceous fly-ash additive using XFEM method2012/09/01English53
Structural, elastic, electronic, chemical bonding and optical properties of Cu-based oxides ACuO (A=Li, Na, K and Rb): An ab initio study2014/01/01English53
Potential of C-doped boron nitride fullerene as a catalyst for methanol dehydrogenation2014/09/01English53
Alchemy at the nanoscale: Magic heteroatom clusters and assemblies2006/05/01English53
A density functional theory study of CO adsorption on Pt–Au nanoparticles2006/03/01English53
Tensile modulus of carbon nanotube/polypropylene composites – A computational study based on experimental characterization2011/06/01English53
The influence of quantity and distribution of cooling channels of turbine elements on level of stresses in the protective layer TBC and the efficiency of cooling2012/02/01English53
Formaldehyde on TiO2 anatase (1 0 1): A DFT study2012/01/01English53
Micro–macro investigation of deformation and failure in closed-cell aluminum foams2014/02/01English53
Machine learning-based prediction of phases in high-entropy alloys2021/02/01English53
Effects of recovery and side flow on surface generation in nano-cutting of single crystal silicon2018/02/01English53
A molecular dynamics investigation into nanoscale scratching mechanism of polycrystalline silicon carbide2018/06/01English53
Revealing the deformation mechanisms of 6H-silicon carbide under nano-cutting2017/09/01English53
First principles study the stability, mechanical and electronic properties of manganese carbides2014/05/01English53
Dislocation density-based modeling of subsurface grain refinement with laser-induced shock compression2012/02/01English53
Effect of non-metal elements (B, C, N, F, P, S) mono-doping as anions on electronic structure of SrTiO32013/11/01English53
Evaluation and prediction of wear response of pine wood dust filled epoxy composites using neural computation2010/09/01English53
3D finite element analysis of ultrasonically assisted turning2007/03/01English53
Symplectic methods for the numerical integration of the Schrödinger equation2007/01/01English52
Structural, electronic and thermodynamic properties of wide band gap MgxZn1−xO alloy2007/07/01English52
Simulation of mode I delamination propagation in multidirectional composites with R-curve effects using VCCT method2012/12/01English52
Analysis of microstructure damage in carbon/epoxy composites using FEM2012/11/01English52
Modelling, simulation and experimental validation of heat transfer in selective laser melting of the polymeric material PA122014/10/01English52
Buckling analysis of thin wall stiffened composite panels2015/01/01English52