Computational Materials Science

Title Publication Date Language Citations
Pull-out simulations of interfacial properties of amine functionalized multi-walled carbon nanotube epoxy composites2015/03/01English58
An operator splitting scheme for coupling macroscopic transport and grain growth in a two-phase multiscale solidification model: Part I – Model and solution scheme2010/03/01English58
A thermomechanical crystal plasticity constitutive model for ultrasonic consolidation2012/01/01English58
First principles calculations of structural, elastic and electronic properties of XO2 (X=Zr, Hf and Th) in fluorite phase2005/04/01English58
Elastoplastic orthotropy at finite strains: multiplicative formulation and numerical implementation2003/11/01English58
Prediction of the failure properties of short fiber reinforced composites with metal and polymer matrix2003/11/01English57
Origin of the Ni/Mn ordering in high-voltage spinel LiNi0.5Mn1.5O4: The role of oxygen vacancies and cation doping2016/04/01English57
Indentation and imprint mapping method for identification of residual stresses2007/04/01English57
Ring structures of small ZnO clusters2006/05/01English57
Analysis of structural performance of sandwich plates with foam-filled aluminum hexagonal honeycomb core2009/05/01English57
Comparative investigation on the modified Zerilli–Armstrong model and Arrhenius-type model to predict the elevated-temperature flow behaviour of 7050 aluminium alloy2013/04/01English57
Newly synthesized Zr 2 AlC, Zr 2 (Al 0.58 Bi 0.42 )C, Zr 2 (Al 0.2 Sn 0.8 )C, and Zr 2 (Al 0.3 Sb 0.7 )C MAX phases: A DFT based first-principles study2017/04/01English57
A cell-based smoothed discrete shear gap method (CS-DSG3) based on the C0-type higher-order shear deformation theory for static and free vibration analyses of functionally graded plates2013/11/01English57
FEM simulation of the linear friction welding of titanium alloys2010/06/01English57
A method to predict flow stress considering dynamic recrystallization during hot deformation2008/12/01English57
On the migration and trapping of single self-interstitial atoms in dilute and concentrated Fe–Cr alloys: Atomistic study and comparison with resistivity recovery experiments2008/10/01English57
A virtual experimental approach to estimate composite mechanical properties: Modeling with an explicit finite element method2010/09/01English57
A study on the metal flow in full penetration laser beam welding for titanium alloy2004/04/01English57
First-principles study on the two-dimensional siligene (2D SiGe) as an anode material of an alkali metal ion battery2019/07/01English57
Slater–Pauling behavior and half-metallicity in Heusler alloys Mn2CuZ (Z = Ge and Sb)2011/10/01English57
The band gap of 1D viscoelastic phononic crystal2009/09/01English57
Free transverse vibration of an axially loaded non-prismatic single-walled carbon nanotube embedded in a two-parameter elastic medium2010/12/01English57
The sintering and densification behaviour of many copper nanoparticles: A molecular dynamics study2013/06/01English57
Atomic structural evolution during glass formation of a Cu–Zr binary metallic glass2014/04/01English57
First principles study of the electronic properties and Schottky barrier in vertically stacked graphene on the Janus MoSeS under electric field2018/10/01English57
DFT calculations: A powerful tool for better understanding of electrocatalytic oxygen reduction reactions on Pt-based metallic catalysts2019/12/01English56
Nanoindentation of monolayer Ti C T MXenes via atomistic simulations: The role of composition and defects on strength2019/02/01English56
Modelling mixed columnar-equiaxed solidification with melt convection and grain sedimentation – Part II: Illustrative modelling results and parameter studies2010/11/01English56
Theoretical study on the electronic properties and stabilities of low-index surfaces of WC polymorphs2011/01/01English56
Glass transition temperature of functionalized graphene–polymer composites2013/04/01English56