| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accelerated molecular dynamics simulation of vacancy diffusion in substitutional alloy with collective variable-driven hyperdynamics
|
Ebina, Hiroyasu
|
|
|
196 |
C |
p.
|
artikel
|
| 2 |
Alloying and magnetic disordering effects on the martensitic transformation and elastic property of Co2VGa Heusler alloy: A first-principles study
|
Li, Chun-Mei
|
|
|
196 |
C |
p.
|
artikel
|
| 3 |
A modeling approach to study the performance of Ni-rich layered oxide cathode for lithium-ion battery
|
Ansah, Solomon
|
|
|
196 |
C |
p.
|
artikel
|
| 4 |
A multiscale model for CVD growth of silicon carbide
|
Guan, Kang
|
|
|
196 |
C |
p.
|
artikel
|
| 5 |
An atomistic investigation of branching mechanism during lamellar eutectic solidification
|
Guo, Can
|
|
|
196 |
C |
p.
|
artikel
|
| 6 |
A novel rotation transmission nano-system based on Carbon@Boron-Nitride@Carbon heterogeneous nanotubes: A molecular dynamics study
|
Zheng, Pan
|
|
|
196 |
C |
p.
|
artikel
|
| 7 |
A novel theoretical model for predicting the optimum number of layers of multiwall carbon nanotube for reinforcing iron and molecular dynamics investigation of the failure mechanism of multi-grained matrix
|
Ishraaq, Raashiq
|
|
|
196 |
C |
p.
|
artikel
|
| 8 |
A subtle structure evolution of metal-adsorbed water bilayer and the effect of dispersion correction
|
Zhao, Di
|
|
|
196 |
C |
p.
|
artikel
|
| 9 |
Corrigendum to “Application of alloy solidification theory to cellular automata modeling of near-rapid constrained solidification” [Comput. Mater. Sci. 163 (2019) 148–161]
|
Rolchigo, M.R.
|
|
|
196 |
C |
p.
|
artikel
|
| 10 |
Development of a DEM taking account of neck increments caused by surface diffusion for sintering and application to analysis of the initial stage of sintering
|
Matsuda, Tetsushi
|
|
|
196 |
C |
p.
|
artikel
|
| 11 |
Development of an interatomic potential for Fe-He by neural network
|
Min, Hang
|
|
|
196 |
C |
p.
|
artikel
|
| 12 |
Different evolution behaviors of NAl4 and PAl4 clusters in liquid Al-N and Al-P alloys
|
Qin, Jingyu
|
|
|
196 |
C |
p.
|
artikel
|
| 13 |
3D phase field modeling of the morphology of WC grains in WC–Co alloys: The role of interface anisotropy
|
Li, Han
|
|
|
196 |
C |
p.
|
artikel
|
| 14 |
Editorial Board
|
|
|
|
196 |
C |
p.
|
artikel
|
| 15 |
Effect of hydrogen- and oxygen-containing heterogeneities on the tensile strength of solid and molten aluminum
|
Mayer, Polina N.
|
|
|
196 |
C |
p.
|
artikel
|
| 16 |
Effects of carbon nanotubes functionalization on mechanical and tribological properties of nitrile rubber nanocomposites: Molecular dynamics simulations
|
Cui, Jianzheng
|
|
|
196 |
C |
p.
|
artikel
|
| 17 |
Erratum to “Study on Ni-Ti alloys around equiatomic composition by the first-principles phase field method” [Comput. Mater. Sci. 191 (2021) 110284]
|
Ohno, Kaoru
|
|
|
196 |
C |
p.
|
artikel
|
| 18 |
Exploration of characteristic temperature contributions to metallic glass forming ability
|
Schultz, Lane E.
|
|
|
196 |
C |
p.
|
artikel
|
| 19 |
First-principles study of water decomposition and hydrogen evolution on MgZn2 Laves phase
|
Wang, Yaowei
|
|
|
196 |
C |
p.
|
artikel
|
| 20 |
First-principles XANES simulation for oxygen-related defects in Si-O amorphous materials
|
Katayama, Wataru
|
|
|
196 |
C |
p.
|
artikel
|
| 21 |
Four-terminal graphene nanoribbon sensor devices: In-silico design and characterization
|
Marmolejo-Tejada, Juan M.
|
|
|
196 |
C |
p.
|
artikel
|
| 22 |
Graph representational learning for bandgap prediction in varied perovskite crystals
|
Omprakash, Pravan
|
|
|
196 |
C |
p.
|
artikel
|
| 23 |
Impact of anionic system modification on the desired properties for CuGa(S1− x Se x )2 solid solutions
|
Rudysh, M.Ya.
|
|
|
196 |
C |
p.
|
artikel
|
| 24 |
Investigating mechanical properties and thermal conductivity of 2D carbon-based materials by computational experiments
|
C. Pereira, Luiz Felipe
|
|
|
196 |
C |
p.
|
artikel
|
| 25 |
LAMMPS implementation of rapid artificial neural network derived interatomic potentials
|
Dickel, D.
|
|
|
196 |
C |
p.
|
artikel
|
| 26 |
Machine learning and symbolic regression investigation on stability of MXene materials
|
He, Mu
|
|
|
196 |
C |
p.
|
artikel
|
| 27 |
Machine learning assisted screening of non-rare-earth elements for Mg alloys with low stacking fault energy
|
Wang, M.
|
|
|
196 |
C |
p.
|
artikel
|
| 28 |
Martensite formation during heating from cryogenic temperatures – A phase-field study
|
Yeddu, Hemantha Kumar
|
|
|
196 |
C |
p.
|
artikel
|
| 29 |
Mechanical properties improvement of shape memory polymers by designing the microstructure of multi-phase heterogeneous materials
|
Mahdi Rafiee, Mohamad
|
|
|
196 |
C |
p.
|
artikel
|
| 30 |
Mechanical properties of PtS2 monolayer with rectangular defects: A molecular dynamics study
|
Chang, Xu
|
|
|
196 |
C |
p.
|
artikel
|
| 31 |
Moiré patterns generated by stacked 2D lattices: A general algorithm to identify primitive coincidence cells
|
Carnevali, V.
|
|
|
196 |
C |
p.
|
artikel
|
| 32 |
Molecular dynamics simulation of the production of hollow silver nanoparticles under ultrafast laser irradiation
|
Jiang, Chongchun
|
|
|
196 |
C |
p.
|
artikel
|
| 33 |
Multiphase-field simulation of the solution heat treatment process in a Ni-based superalloy
|
Yang, Cong
|
|
|
196 |
C |
p.
|
artikel
|
| 34 |
N-type diamond semiconductor induced by co-doping selenium and boron
|
Wu, Yanzhao
|
|
|
196 |
C |
p.
|
artikel
|
| 35 |
On the migration of {3 3 2} 〈1 1 0〉 tilt grain boundary in bcc metals and further nucleation of {1 1 2} twin
|
Kvashin, N.
|
|
|
196 |
C |
p.
|
artikel
|
| 36 |
Optimized and autonomous machine learning framework for characterizing pores, particles, grains and grain boundaries in microstructural images
|
Perera, Roberto
|
|
|
196 |
C |
p.
|
artikel
|
| 37 |
Rapid discovery of narrow bandgap oxide double perovskites using machine learning
|
Yang, Xue
|
|
|
196 |
C |
p.
|
artikel
|
| 38 |
Reconstructing random heterogeneous media through differentiable optimization
|
Seibert, Paul
|
|
|
196 |
C |
p.
|
artikel
|
| 39 |
Sensitivity of cellular automata grain structure predictions for high solidification rates
|
Rolchigo, Matthew
|
|
|
196 |
C |
p.
|
artikel
|
| 40 |
Simulating the radiation shielding properties of TeO2–Na2O–TiO glass system using PHITS Monte Carlo code
|
Alzahrani, Jamila S.
|
|
|
196 |
C |
p.
|
artikel
|
| 41 |
Stability and interaction of cation Frenkel pair in wurtzite semiconductor materials
|
He, Huan
|
|
|
196 |
C |
p.
|
artikel
|
| 42 |
Strain tuned thermal conductivity reduction in Indium Arsenide (InAs) – A first-principles study
|
Muthaiah, Rajmohan
|
|
|
196 |
C |
p.
|
artikel
|
| 43 |
Study on hydrogen-affected interaction between dislocation and grain boundary by MD simulation
|
Chen, Jiawei
|
|
|
196 |
C |
p.
|
artikel
|
| 44 |
The effect of chemical composition on the properties of LTA zeolite: A theoretical study
|
Antúnez-García, Joel
|
|
|
196 |
C |
p.
|
artikel
|
| 45 |
Tight-binding description of inorganic lead halide perovskites in cubic phase
|
Nestoklon, M.O.
|
|
|
196 |
C |
p.
|
artikel
|
| 46 |
Two-level model of the grain boundary diffusion under electron beam action
|
Knyazeva, Anna
|
|
|
196 |
C |
p.
|
artikel
|
| 47 |
Understanding the surface adsorption and oxidation of cubic Cr0.5Al0.5N by first-principles calculations
|
Zhu, Longpeng
|
|
|
196 |
C |
p.
|
artikel
|
| 48 |
Unsupervised learning of atomic environments from simple features
|
Reinhart, Wesley F.
|
|
|
196 |
C |
p.
|
artikel
|
| 49 |
Unveiling alloying effects on the catalytic activities of Cu3Pt and Cu3Pd for nonoxidative dehydrogenation and esterification of ethanol
|
Wu, Ruitao
|
|
|
196 |
C |
p.
|
artikel
|
Tijdschrift beschrijving