Computational Materials Science

Title Publication Date Language Citations
An adaptive heat source model for finite-element analysis of keyhole plasma arc welding2009/07/01English65
Two analytical models for the probability characteristics of a crack hitting encapsulated particles: Application to self-healing materials2011/12/01English65
Numerical study of ITZ contribution on mechanical behavior and diffusivity of mortars2015/05/01English65
Nano-scale investigation of elastic properties of hydrated cement paste constituents using molecular dynamics simulations2015/04/01English65
Ab initio thermodynamics of zirconium hydrides and deuterides2014/04/01English65
A three-dimensional grain boundary formulation for microstructural modeling of polycrystalline materials2013/02/01English65
First-principle study of structural, electronic and elastic properties of beryllium chalcogenides BeS, BeSe and BeTe2006/09/01English65
Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows2021/02/01English65
Predicting the mechanical response of oligocrystals with deep learning2019/11/01English65
An efficient ab-initio quasiharmonic approach for the thermodynamics of solids2016/07/01English64
Thickness and chirality effects on tensile behavior of few-layer graphene by molecular dynamics simulations2012/02/01English64
Stochastic multi-scale modeling of CNT/polymer composites2010/12/01English64
Computational homogenization for nonlinear conduction in heterogeneous materials using model reduction2008/06/01English64
Theoretical study of structural, electronic, and thermal properties of CdS, CdSe and CdTe compounds2011/02/01English64
Effects of oxygen vacancy on the electronic structure and absorption spectra of bismuth oxychloride2012/08/01English64
Material-based design of the extrusion of bimetallic tubes2014/12/01English64
Austenite-to-ferrite phase transformation in low-alloyed steels2005/03/01English64
Molecular dynamics simulation of crack growth under cyclic loading2004/11/01English64
Accelerating materials science with high-throughput computations and machine learning2019/04/01English64
Moment tensor potentials as a promising tool to study diffusion processes2019/06/01English64
Nickel nanowires under uniaxial loads: A molecular dynamics simulation study2008/12/01English64
A numerical study of vibrational properties of single-walled carbon nanotubes2008/09/01English64
First principle study of the interaction and charge transfer between graphene and organic molecules2012/04/01English64
Study on interfacial properties in polymer blend ternary nanocomposites: Role of nanofiller content2016/01/01English63
H2S adsorption on graphene in the presence of sulfur: A density functional theory study2016/05/01English63
Multiscale modeling of the effect of waviness and agglomeration of CNTs on the elastic properties of nanocomposites2016/05/01English63
AFLOWπ: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians2017/08/01English63
An analysis of interfacial adhesion in nanocomposites from recycled polymers2014/01/01English63
Severe plastic deformation and strain localization in groove pressing2008/10/01English63
Simulation of void growth and coalescence behavior with 3D crystal plasticity theory2007/07/01English63