| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
ABC-FIRE: Accelerated Bias-Corrected Fast Inertial Relaxation Engine
|
Echeverri Restrepo, Sebastián
|
|
|
218 |
C |
p.
|
artikel
|
| 2 |
Ab-initio based modeling of precipitation in Al–(Sc,Zr) alloy. Formation and stability of a core–shell structure
|
Stroev, A.Yu.
|
|
|
218 |
C |
p.
|
artikel
|
| 3 |
Ab initio thermo-elasticity of δ -MH x (M = Zr, Ti)
|
Olsson, Pär A.T.
|
|
|
218 |
C |
p.
|
artikel
|
| 4 |
A comprehensive study of defects in gallium oxide by density functional theory
|
Uddin Jewel, Mohi
|
|
|
218 |
C |
p.
|
artikel
|
| 5 |
A computationally efficient and mechanically compatible multi-phase-field model applied to coherently stressed three-phase solids
|
Chatterjee, Sourav
|
|
|
218 |
C |
p.
|
artikel
|
| 6 |
A data driven computational microstructure analysis on the influence of martensite banding on damage in DP-steels
|
Pütz, Felix
|
|
|
218 |
C |
p.
|
artikel
|
| 7 |
A deep learning model for predicting mechanical properties of polycrystalline graphene
|
Shishir, Md. Imrul Reza
|
|
|
218 |
C |
p.
|
artikel
|
| 8 |
Adsorption properties of hydrogen with iron oxides (FeO, Fe2O3): A ReaxFF molecular dynamics study
|
Cheng, Qiang
|
|
|
218 |
C |
p.
|
artikel
|
| 9 |
ALC_EQCM: Automated stoichiometric resolution in electrochemistry through Density Functional Theory aided, Electrochemical Quartz Crystal Microbalance
|
Scivetti, Ivan
|
|
|
218 |
C |
p.
|
artikel
|
| 10 |
Alloying effect on the mechanical properties of Laves phase NbCr2: A first-principles study
|
Liu, Bowen
|
|
|
218 |
C |
p.
|
artikel
|
| 11 |
A machine-learning interatomic potential to understand primary radiation damage of silicon
|
Niu, Hongwei
|
|
|
218 |
C |
p.
|
artikel
|
| 12 |
An ab initio study of structural phase transitions of crystalline aluminium under ultrahigh pressures based on ensemble theory
|
Ning, Bo-Yuan
|
|
|
218 |
C |
p.
|
artikel
|
| 13 |
An atomic scale study on self-interstitial formation and diffusion behaviors in TiVTa and TiVTaNb concentrated solid-solution alloys
|
Zhao, Yong-Peng
|
|
|
218 |
C |
p.
|
artikel
|
| 14 |
An effective Fourier spectral phase-field approach for ferroelectric materials
|
Durdiev, Dilshod
|
|
|
218 |
C |
p.
|
artikel
|
| 15 |
Anomalous metallic oxygen band in the potential superconductor KCa 2 Fe 4 As 4 O 2 : A DFT study
|
Pavlov, Nikita S.
|
|
|
218 |
C |
p.
|
artikel
|
| 16 |
A phase-field study of stainless-steel oxidation from high-temperature carbon dioxide exposure
|
Wu, Xueyang
|
|
|
218 |
C |
p.
|
artikel
|
| 17 |
Applied-strain-promoted oxidation of Nickel: Insights from ReaxFF molecular dynamic simulation
|
Ma, Yingjie
|
|
|
218 |
C |
p.
|
artikel
|
| 18 |
A synergistic effect of NH3BH3 and H2 on their pressurization metallization: An Ab initio molecular dynamics study
|
Huang, Yao-Yao
|
|
|
218 |
C |
p.
|
artikel
|
| 19 |
Atomic scale network structure of a barium aluminosilicate glass doped with different concentrations of rare-earth ions explored by molecular dynamics simulations
|
Charfi, Bilel
|
|
|
218 |
C |
p.
|
artikel
|
| 20 |
Atomistic insights into stress corrosion cracking of α-Fe in supercritical water: The coupling effect of hydrogen embrittlement and intergranular corrosion
|
Huang, Yun
|
|
|
218 |
C |
p.
|
artikel
|
| 21 |
Calibrating uncertain parameters in melt pool simulations of additive manufacturing
|
Knapp, G.L.
|
|
|
218 |
C |
p.
|
artikel
|
| 22 |
Characterization of graphene reinforced 3C-SiC composite as a metal-free friction material using molecular dynamics simulation
|
Zhang, Yizhan
|
|
|
218 |
C |
p.
|
artikel
|
| 23 |
Density functional theory simulation and modeling of the electrical and mechanical properties of Al2O3-CAO-CNT(3,3) nanomaterial
|
Adara, Peace Pamilerin
|
|
|
218 |
C |
p.
|
artikel
|
| 24 |
Density functional theory study of formation and diffusion of hydrogen, deuterium, and tritium in Pd-V intermetallic compounds
|
Setyawan, Wahyu
|
|
|
218 |
C |
p.
|
artikel
|
| 25 |
Digital fingerprinting of microstructures
|
White, M.D.
|
|
|
218 |
C |
p.
|
artikel
|
| 26 |
[100] Dislocation core extension and decomposition in BCC bicrystal under biaxial loading
|
Deng, Qian-Qian
|
|
|
218 |
C |
p.
|
artikel
|
| 27 |
Editorial Board
|
|
|
|
218 |
C |
p.
|
artikel
|
| 28 |
Effect of doping concentration on the antiferromagnetic transition temperature of multiferroic YMnO3: A first-principles study
|
Chen, D.
|
|
|
218 |
C |
p.
|
artikel
|
| 29 |
Effect of Mo addition on hydrogen segregation at α-Fe grain boundaries: A first-principles investigation of the mechanism by which Mo addition improves hydrogen embrittlement resistance in high-strength steels
|
Ito, Kazuma
|
|
|
218 |
C |
p.
|
artikel
|
| 30 |
Effect of strain on the band structure and optical properties of Na2Bi2(SeO3)3F2
|
Fan, Zhen
|
|
|
218 |
C |
p.
|
artikel
|
| 31 |
Effects of polybutylene terephthalate molecular weight and nanostructure size of copper surface on replication quality of nano-injection molding under practical condition: A molecular simulation study
|
Jiao, Yuanqi
|
|
|
218 |
C |
p.
|
artikel
|
| 32 |
Elastic investigation for the existence of B33 phase in TiNi shape memory alloys using atomistically informed Eshelby’s ellipsoidal inclusion
|
Ishii, Akio
|
|
|
218 |
C |
p.
|
artikel
|
| 33 |
Enhancing topological Weyl Semimetals by Janus transition-metal dichalcogenides structures
|
Griffith, M.A.R.
|
|
|
218 |
C |
p.
|
artikel
|
| 34 |
Establishing a data-driven strength model for β -tin by performing symbolic regression using genetic programming
|
Montes de Oca Zapiain, David
|
|
|
218 |
C |
p.
|
artikel
|
| 35 |
Finite element modeling of hydrogen migration and hydride precipitation in Zr alloys
|
Aiyeru, Segun
|
|
|
218 |
C |
p.
|
artikel
|
| 36 |
First-principles DFT study of structural, electronic and optical properties of Cu-doped TiO 2 (112) surface for enhanced visible-light photocatalysis
|
Sharma, Shambhu Bhandari
|
|
|
218 |
C |
p.
|
artikel
|
| 37 |
First-principles study of topological surface states and pressure induced phase transitions in a novel noncentrosymmetric superconductor PbTiSe2
|
Song, Jiexi
|
|
|
218 |
C |
p.
|
artikel
|
| 38 |
First-principles study on the role of anion in the physical properties of lead-free halide double perovskites
|
Rajeev Kumar, N.
|
|
|
218 |
C |
p.
|
artikel
|
| 39 |
GrainNN: A neighbor-aware long short-term memory network for predicting microstructure evolution during polycrystalline grain formation
|
Qin, Yigong
|
|
|
218 |
C |
p.
|
artikel
|
| 40 |
Greedy-based approach for generating anisotropic random fiber distributions of unidirectional composites and transverse mechanical properties prediction
|
Li, Mengze
|
|
|
218 |
C |
p.
|
artikel
|
| 41 |
Influence of oxygen and nitrogen doping on the structure and magnetic properties of FePt alloy: First principles calculations
|
Obeidat, Abdalla
|
|
|
218 |
C |
p.
|
artikel
|
| 42 |
Interfacial charge transfer and electronic structure of diamond/c-BN heterointerface
|
Jia, Suna
|
|
|
218 |
C |
p.
|
artikel
|
| 43 |
Interstitial diffusion of hydrogen in M 7 C 3 (M=Cr,Mn,Fe)
|
Krause, Andreas M.
|
|
|
218 |
C |
p.
|
artikel
|
| 44 |
Large-scale atomistic simulation of dislocation core structure in face-centered cubic metal with Deep Potential method
|
Deng, Fenglin
|
|
|
218 |
C |
p.
|
artikel
|
| 45 |
Layer-dependent structure-optoelectronic property relationships for two-dimensional ruddlesden-popper phase (BA)2Csn−1PbnBr3n+1 perovskites
|
Hu, Wenjing
|
|
|
218 |
C |
p.
|
artikel
|
| 46 |
Linking properties to microstructure in liquid metal embedded elastomers via machine learning
|
Thoopul Anantharanga, Abhijith
|
|
|
218 |
C |
p.
|
artikel
|
| 47 |
Long-timescale transformations of self-interstitial atom clusters of Cu using the SEAKMC method: The effect of setting an activation energy threshold for saddle point searches
|
Hayakawa, S.
|
|
|
218 |
C |
p.
|
artikel
|
| 48 |
Machine Learning in the development of Si-based anodes using Small-Angle X-ray Scattering for structural property analysis
|
Seitz, Philipp
|
|
|
218 |
C |
p.
|
artikel
|
| 49 |
Modeling hydride growth and strain-field evolution at a stress concentrator in zirconium alloys
|
Aiyeru, Segun
|
|
|
218 |
C |
p.
|
artikel
|
| 50 |
Molecular dynamics based kinetic Monte Carlo simulation for accelerated diffusion
|
Tavenner, Jacob P.
|
|
|
218 |
C |
p.
|
artikel
|
| 51 |
Molecular dynamics of electric-field driven ionic systems using a universal neural-network potential
|
Hisama, Kaoru
|
|
|
218 |
C |
p.
|
artikel
|
| 52 |
Molecular insight into structural and mechanical properties of Halloysite structure
|
Heidari Pebdani, Mohammadreza
|
|
|
218 |
C |
p.
|
artikel
|
| 53 |
Multi-factor analysis of the effects of graphene oxide nanoplatelets on self-healing polymer composites based on micromechanical FE simulation
|
Gao, Chongyang
|
|
|
218 |
C |
p.
|
artikel
|
| 54 |
Multiscale calculation of carrier mobility in organic solids through the fine-tuned kinetic Monte Carlo simulation
|
Kim, Gyubong
|
|
|
218 |
C |
p.
|
artikel
|
| 55 |
Pair distribution function analysis driven by atomistic simulations: Application to microwave radiation synthesized TiO 2 and ZrO 2
|
Zhang, Shuyan
|
|
|
218 |
C |
p.
|
artikel
|
| 56 |
Self-consistent charge density functional tight-binding (SCC-DFTB) parameterization and validation for Ti50Pd50-XRuX alloys
|
Diale, R.G.
|
|
|
218 |
C |
p.
|
artikel
|
| 57 |
Semigrand-canonical Monte-Carlo simulation methods for charge-decorated cluster expansions
|
Xie, Fengyu
|
|
|
218 |
C |
p.
|
artikel
|
| 58 |
Small atoms fall into bulk from non-close-packed metal surfaces?
|
Ono, Shota
|
|
|
218 |
C |
p.
|
artikel
|
| 59 |
Strain effect on the defect formation and diffusion in Ti2AlC and Ti3AlC2: A first-principles study
|
Wang, Changying
|
|
|
218 |
C |
p.
|
artikel
|
| 60 |
Strain engineering and thermoelectric performance of Janus monolayers of titanium dichalcogenides: A DFT study
|
Kumari, Anuja
|
|
|
218 |
C |
p.
|
artikel
|
| 61 |
Structural and thermal-mechanical properties of Ln3Ta5O15 (Ln = Ce, Pr, Nd, Sm, Eu, Gd, Tb) for thermal barrier coatings
|
Huang, Bei
|
|
|
218 |
C |
p.
|
artikel
|
| 62 |
Structural, electronic, and optoelectronic properties in hybrid system Cs2Sn(I1−xBrx)6: DFT-based study
|
Xu, Ling
|
|
|
218 |
C |
p.
|
artikel
|
| 63 |
Systematic investigation of structure and electronic properties of Cs doped anionic Bn clusters
|
Jiang, Hongming
|
|
|
218 |
C |
p.
|
artikel
|
| 64 |
Temperature-dependent effect of cooling rate on the melt-quenching process of metallic glasses
|
Wakeda, Masato
|
|
|
218 |
C |
p.
|
artikel
|
| 65 |
Temperature dependent stacking fault free energy profiles and partial dislocation separation in FCC Cu
|
Namakian, Reza
|
|
|
218 |
C |
p.
|
artikel
|
| 66 |
The impact of structural units on the dislocation nucleation of bi-crystal copper grain boundary
|
Wang, Ke
|
|
|
218 |
C |
p.
|
artikel
|
| 67 |
The microstructure evolution and influence factors of acicular ferrite in low alloy steels
|
Lv, Shaojie
|
|
|
218 |
C |
p.
|
artikel
|
| 68 |
Theoretical insights into the hydrogen oxidation reaction on single metal atoms anchored on the edge of MoS2 nanosheets
|
Tong, Yanfu
|
|
|
218 |
C |
p.
|
artikel
|
| 69 |
Thermoelectric performance and optoelectronic properties of Janus monolayer of ZrXY(X = O, S) (Y = S, Se)
|
Das, Chayan
|
|
|
218 |
C |
p.
|
artikel
|
| 70 |
Two-dimensional silicether: A promising anode material for sodium-ion battery
|
Zhao, Rui
|
|
|
218 |
C |
p.
|
artikel
|
| 71 |
Understanding the metallic glasses formation by applying a centrality measure based on betweenness
|
Rodríguez, Rocío
|
|
|
218 |
C |
p.
|
artikel
|
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