| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accurate interatomic potential for the nucleation in liquid Ti-Al binary alloy developed by deep neural network learning method
|
Zhai, B.
|
|
|
216 |
C |
p.
|
artikel
|
| 2 |
aflow.org: A web ecosystem of databases, software and tools
|
Esters, Marco
|
|
|
216 |
C |
p.
|
artikel
|
| 3 |
A level-set formulation to simulate diffusive solid/solid phase transformation in polycrystalline metallic materials - Application to austenite decomposition in steels
|
Chandrappa, N.
|
|
|
216 |
C |
p.
|
artikel
|
| 4 |
Alloying and magnetic disordering effects on the thermodynamic properties and phase stability of Co2Cr(Ga, Si) and Co2Cr(Al, Si) Heusler alloys
|
Li, Chun-Mei
|
|
|
216 |
C |
p.
|
artikel
|
| 5 |
A machine learning approach to predict the structural and magnetic properties of Heusler alloy families
|
Mitra, Srimanta
|
|
|
216 |
C |
p.
|
artikel
|
| 6 |
Anomalous strain-dependent charge density in honeycomb borophene
|
Xu, Yuanpu
|
|
|
216 |
C |
p.
|
artikel
|
| 7 |
A one-dimensional field dislocation mechanics model using discontinuous Galerkin method
|
Breeden, Ja’Nya
|
|
|
216 |
C |
p.
|
artikel
|
| 8 |
A phase-field model for interactive evolution of phase transformation and cracking in superelastic shape memory ceramics
|
Lotfolahpour, Amirreza
|
|
|
216 |
C |
p.
|
artikel
|
| 9 |
Application of Gaussian processes and transfer learning to prediction and analysis of polymer properties
|
Chen, Zhudan
|
|
|
216 |
C |
p.
|
artikel
|
| 10 |
A stochastic framework for evolving grain statistics using a neural network model for grain topology transformations
|
Kim, Jaekwang
|
|
|
216 |
C |
p.
|
artikel
|
| 11 |
Capabilities of Auto-encoders and Principal Component Analysis of the reduction of microstructural images; Application on the acceleration of Phase-Field simulations
|
Fetni, Seifallah
|
|
|
216 |
C |
p.
|
artikel
|
| 12 |
Classification of slip system interaction in microwires under torsion
|
Zoller, Kolja
|
|
|
216 |
C |
p.
|
artikel
|
| 13 |
Computational investigation of hydrogen-induced phonon changes in carbon fiber
|
Isbill, Sara B.
|
|
|
216 |
C |
p.
|
artikel
|
| 14 |
Construction and high throughput exploration of phase diagrams of multi-component organic blends
|
Vaddi, Kiran
|
|
|
216 |
C |
p.
|
artikel
|
| 15 |
Corrigendum to “Amorphous boron carbide from ab initio simulations” [Comput. Mater. Sci. 173 (2020) 109397]
|
Yıldız, Tevhide Ayça
|
|
|
216 |
C |
p.
|
artikel
|
| 16 |
Data-mining of in-situ TEM experiments: Towards understanding nanoscale fracture
|
Steinberger, Dominik
|
|
|
216 |
C |
p.
|
artikel
|
| 17 |
Defects study in zinc blende ZnS utilizing optimized hybrid functional
|
Duy Ho, Quoc
|
|
|
216 |
C |
p.
|
artikel
|
| 18 |
Designing catalysts via evolutionary-based optimization techniques
|
Agharezaei, Parastoo
|
|
|
216 |
C |
p.
|
artikel
|
| 19 |
Disordering in Fe3Ga alloy of D03 structure: Effect on stability and magnetostriction
|
Inerbaev, Talgat
|
|
|
216 |
C |
p.
|
artikel
|
| 20 |
Easily exfoliable monolayer of GdTe 3 : ab initio study
|
Ahamed, Imran
|
|
|
216 |
C |
p.
|
artikel
|
| 21 |
Editorial Board
|
|
|
|
216 |
C |
p.
|
artikel
|
| 22 |
Effect of surface morphology on Tungsten sputtering yields
|
Lopez-Cazalilla, Alvaro
|
|
|
216 |
C |
p.
|
artikel
|
| 23 |
Electronic and transport properties of Heusler alloy based magnetic tunneling junctions: A first principles study
|
Bhattacharya, Joydipto
|
|
|
216 |
C |
p.
|
artikel
|
| 24 |
Evaluation and screening of porous materials containing fluorine for carbon dioxide capture and separation
|
Yuan, Junpeng
|
|
|
216 |
C |
p.
|
artikel
|
| 25 |
Evaluation of copper spall response using Mie-Grüneisen equation-of-state parameters determined from molecular dynamics
|
Wang, Fang
|
|
|
216 |
C |
p.
|
artikel
|
| 26 |
Evidence of molecular clicking on self-assembled monolayers on Au (111) and their properties
|
YazdanYar, Azade
|
|
|
216 |
C |
p.
|
artikel
|
| 27 |
Examining solid-state sintering of AlCoCrFeNi multi-principal element alloy by molecular simulations
|
Sreeramagiri, Praveen
|
|
|
216 |
C |
p.
|
artikel
|
| 28 |
First-principles approaches and models for crystal defect energetics in metallic alloys
|
Hu, Yong-Jie
|
|
|
216 |
C |
p.
|
artikel
|
| 29 |
First-principles calculations of phosphorus-doped SnO2 transparent conducting oxide: Structural, electronic, and electrical properties
|
Mondaca, F.
|
|
|
216 |
C |
p.
|
artikel
|
| 30 |
First principles investigation on the boron-oxygen complexes in diamond
|
Zhang, Ming
|
|
|
216 |
C |
p.
|
artikel
|
| 31 |
First-principles studies of the two-dimensional 1H-BeP2 as an electrode material for rechargeable metal ion (Li+, Na+, K+) batteries
|
Qiu, Qi-Hang
|
|
|
216 |
C |
p.
|
artikel
|
| 32 |
First principle studies on electronic and thermoelectric properties of Fe2TiSn based multinary Heusler alloys
|
Choudhary, Mukesh K.
|
|
|
216 |
C |
p.
|
artikel
|
| 33 |
Grain growth competition during melt pool solidification — Comparing phase-field and cellular automaton models
|
Elahi, S.M.
|
|
|
216 |
C |
p.
|
artikel
|
| 34 |
Hierarchical machine learning based structure–property correlations for as–cast complex concentrated alloys
|
Thoppil, George Stephen
|
|
|
216 |
C |
p.
|
artikel
|
| 35 |
High-efficient low-cost characterization of composite material properties using domain-knowledge-guided self-supervised learning
|
Xie, Binglin
|
|
|
216 |
C |
p.
|
artikel
|
| 36 |
High-Throughput screening quaternary kesterite Cu2ABS4 (A = Divalent metals; B = Tetravalent metals) photovoltaic materials
|
Peng, Shuo
|
|
|
216 |
C |
p.
|
artikel
|
| 37 |
High-velocity transverse impact of monolayer graphene oxide by a molecular dynamics study
|
Bidhendi, Mohammad Reza Talebi
|
|
|
216 |
C |
p.
|
artikel
|
| 38 |
Hydrogenated vacancy induced changes in thermodynamic stability and mechanical properties of Re-containing γ-Ni/γ'-Ni3Al phase interface
|
Sun, Jian-Dong
|
|
|
216 |
C |
p.
|
artikel
|
| 39 |
In search of the ground-state crystal structure of Ta2O5 from ab initio and Monte Carlo simulations
|
Pedrielli, Andrea
|
|
|
216 |
C |
p.
|
artikel
|
| 40 |
Insight into the loop-punching mechanism for He bubble growth: The plastic deformation modes and their competition
|
Xu, Ke
|
|
|
216 |
C |
p.
|
artikel
|
| 41 |
Interfacial stability analysis between Ca-doped Na3PS4 solid electrolyte and Na anode from first-principles calculations
|
Li, Han
|
|
|
216 |
C |
p.
|
artikel
|
| 42 |
Linear viscoelastic shear and bulk relaxation moduli in poly(tetramethylene oxide) (PTMO) using united-atom molecular dynamics
|
Shireen, Zakiya
|
|
|
216 |
C |
p.
|
artikel
|
| 43 |
Magnetism in single-layer of Zrse 2 by substituting 3 d transition metals for Zr: Structural symmetry versus exchange splitting
|
Maghool, Shahrzad
|
|
|
216 |
C |
p.
|
artikel
|
| 44 |
MULTICOMP package for multilevel simulation of polymer nanocomposites
|
Akhukov, Mikhail A.
|
|
|
216 |
C |
p.
|
artikel
|
| 45 |
Multi-scale analysis of thermoelastic properties of graphene foam/PDMS composites
|
Khosravani, Sajedeh
|
|
|
216 |
C |
p.
|
artikel
|
| 46 |
Multiscale simulation of surface-assisted synthesis of 7-armchair graphene nanoribbons
|
Nguyen, Thanh Chinh
|
|
|
216 |
C |
p.
|
artikel
|
| 47 |
Novel Li rich perovskites Li4NBI3 (B = Ge, Sn, or Pb) with high mobility based on super alkali cation Li4N
|
Lai, Xinxin
|
|
|
216 |
C |
p.
|
artikel
|
| 48 |
Pd doping Au(111) surfaces enhancing formaldehyde adsorption: A first-principle study
|
Wu, Guang
|
|
|
216 |
C |
p.
|
artikel
|
| 49 |
Role of vibrational entropy in impurity segregation at grain boundaries in bcc iron
|
Řehák, Petr
|
|
|
216 |
C |
p.
|
artikel
|
| 50 |
Roles of hydrogen in structural stability and electronic property of bulk hydrogenated amorphous silicon
|
Zhang, Haimin
|
|
|
216 |
C |
p.
|
artikel
|
| 51 |
Seeking widely applicable dispersion-corrected GGA functionals: The performances of TCA+D3 and RevTCA+D3 on solid-state systems
|
Fabiano, Eduardo
|
|
|
216 |
C |
p.
|
artikel
|
| 52 |
Segmentation of tomography datasets using 3D convolutional neural networks
|
James, Jim
|
|
|
216 |
C |
p.
|
artikel
|
| 53 |
Structural and rheological properties of CuZrAl metallic glasses under pressure preloading
|
Amigo, Nicolás
|
|
|
216 |
C |
p.
|
artikel
|
| 54 |
Substructure interaction graph network with node augmentation for hybrid chemical systems of heterogeneous substructures
|
Na, Gyoung S.
|
|
|
216 |
C |
p.
|
artikel
|
| 55 |
The electronic, mechanical properties and in-plane negative Poisson’s ratio in novel pentagonal NiX2 (X = S, Se, Te) monolayers with strong anisotropy: A first-principles prediction
|
Mao, Yongqiang
|
|
|
216 |
C |
p.
|
artikel
|
| 56 |
The hydrogen-resistant surface of steels designed by alloy elements doping: First-principles calculations
|
Xiong, X.L.
|
|
|
216 |
C |
p.
|
artikel
|
| 57 |
The N-body interatomic potentials for molecular dynamics simulations of diffusion in C15 Cr 2 Ta Laves phase
|
Poletaev, D.O.
|
|
|
216 |
C |
p.
|
artikel
|
| 58 |
Tunable electronic and optical properties of 2D SiGe/SnI2 vdW heterostructures for high-performance ultraviolet photodetectors
|
Yang, Dinghua
|
|
|
216 |
C |
p.
|
artikel
|
| 59 |
Twinning and antitwinning in body-centered cubic metals
|
Gröger, Roman
|
|
|
216 |
C |
p.
|
artikel
|
| 60 |
Unraveling the substitution and strain-induced hydrogen diffusion performance of ZrCo-based intermetallics
|
Cheng, Junliang
|
|
|
216 |
C |
p.
|
artikel
|
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