Computational Materials Science

Title Publication Date Language Citations
Computer simulations of martensitic transformations in NiAl alloys1998/02/01English
Atomistic process on hydrogen embrittlement of a single crystal of nickel by the embedded atom method2002/04/01English
Modelling of the thermo-mechanical behaviour of the single crystal superalloy CMSX-41996/12/01English
Structure of point defects in B2 Fe-Al alloys: An atomistic study by semi-empirical simulation1998/02/01English
Interaction of Cu(1 1 1) surface states with different extended defects1998/02/01English
Structural homogeneity of liquid selenium tellurium alloys1997/05/01English
A first principles study of small Cun clusters based on local-density and generalized-gradient approximations to density functional theory1998/02/01English
Calculation of total energies in multicomponent oxides1997/05/01English
The Ising model as a test for a personal parallel computer1995/07/01English
On the nature of attractive dislocation crossed states2002/04/01English
Microstructure modeling of nuclear structural materials: Recent progress and future directions2023/10/01English
Quantum confinement effect on the electronic and optical properties of two-dimensional halide perovskites2023/10/01English
Unraveling the relationships between heat-shielding properties and crystal structure using first-principles calculations2023/10/01English
A phase-field study of the peritectic reaction mechanisms in Fe-Ni alloys2023/10/01English
Incorporation of indium into GaN layers in the context of MOVPE thermodynamics and growth – Ab initio studies2023/10/01English
Construction of a new n-body potential and multi-scale investigations of the direct alloying behaviors for immiscible W/Cu system2023/10/01English
Effects of structure parameters on kink states of two-dimensional valley photonic crystals2023/10/01English
Martensite Variant Identification Method for shape memory alloys by using graph neural network2023/10/01English
Ultra-hard hexagonal C12 with C cyclopropane-like moiety from first principles2023/10/01English
Effects of lattice structure on the electronic properties of helically symmetric nanotubes2023/10/01English
Linear-scaling density functional theory (DFT) simulations of point, Frenkel and Schottky defects in CeO22023/10/01English
The role of atomistic processes in growth of Cu–Ni metallic/bimetallic nanoparticles2023/10/01English
Modified embedded atom method interatomic potential for FCC γ-cerium2023/10/01English
Evaluating the influence of non-glide strain on prismatic dislocation in Mg using density functional theory calculations and the Peierls–Nabarro model2023/10/01English
Ab initio prediction of half-metallicity, stability and reconstruction in Cu3TaTe4 (1 0 0) surface2023/10/01English
Editorial Board2023/10/01English
The effect of screw dislocation on Helium Bubble growth in Tungsten: molecular dynamic simulation study2023/10/01English
Nanoscale phenomena during wetting of copper on nickel-based superalloy: A molecular dynamics study2023/10/01English
Effect of stereo-chemistry and hydrophilic nature of synthetic carboxylic acid polymers on conformation, intermolecular structure and hydration at air-water interface2023/10/01English
First-principles investigation of hydrogen interaction with Cu/WC interface2023/10/01English