| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio calculation of electron temperature dependent electron heat capacity and electron-phonon coupling factor of noble metals
|
Li, Yongnan
|
|
|
202 |
C |
p.
|
artikel
|
| 2 |
A 3D orthogonal vision-based band-gap prediction using deep learning: A proof of concept
|
Espinosa, Ricardo
|
|
|
202 |
C |
p.
|
artikel
|
| 3 |
A fixed grid based accurate phase-field method for dendritic solidification in complex geometries
|
Sinhababu, Arijit
|
|
|
202 |
C |
p.
|
artikel
|
| 4 |
Aggregation of nanoparticles and their effect on mechanical properties of carbon nanotube networks
|
Wu, Yue
|
|
|
202 |
C |
p.
|
artikel
|
| 5 |
Analysis of monotonic and cyclic crack tip plasticity for a stationary crack tip in a FCC crystal
|
Zirkle, Theodore
|
|
|
202 |
C |
p.
|
artikel
|
| 6 |
An atomistic analysis of the effect of grain boundary and the associated deformation mechanisms during plain strain compression of a Cu bicrystal
|
Chandra, S.
|
|
|
202 |
C |
p.
|
artikel
|
| 7 |
Anisotropy in interface stress at the bcc-iron solid–melt interface: Molecular dynamics and phase field crystal modelling
|
Kumar, Sushil
|
|
|
202 |
C |
p.
|
artikel
|
| 8 |
A physics-informed machine learning method for predicting grain structure characteristics in directed energy deposition
|
Kats, Dmitriy
|
|
|
202 |
C |
p.
|
artikel
|
| 9 |
A variable-gap model for helium bubbles in nickel
|
Fokt, M.
|
|
|
202 |
C |
p.
|
artikel
|
| 10 |
Computational materials design: Composition optimization to develop novel Ni-based single crystal superalloys
|
Xu, Bin
|
|
|
202 |
C |
p.
|
artikel
|
| 11 |
Computational screening of zeolite templated carbons for hydrogen storage
|
Deniz, Celal Utku
|
|
|
202 |
C |
p.
|
artikel
|
| 12 |
Construction of machine-learning Zr interatomic potentials for identifying the formation process of c-type dislocation loops
|
Okita, T.
|
|
|
202 |
C |
p.
|
artikel
|
| 13 |
CO2 reduction mechanism on the Nb2CO2 MXene surface: Effect of nonmetal and metal modification
|
Cheng, Yuwen
|
|
|
202 |
C |
p.
|
artikel
|
| 14 |
Deep learning potential for superionic phase of Ag2S
|
Balyakin, I.A.
|
|
|
202 |
C |
p.
|
artikel
|
| 15 |
Defects, dopants and lithium incorporation in LiPON electrolyte
|
Kuganathan, Navaratnarajah
|
|
|
202 |
C |
p.
|
artikel
|
| 16 |
Developing atomistic glass models using potential-free Monte Carlo method: From simple to complex structures
|
Singh, Shakti
|
|
|
202 |
C |
p.
|
artikel
|
| 17 |
Developing machine learning potential for classical molecular dynamics simulation with superior phonon properties
|
Wei, Zhiyong
|
|
|
202 |
C |
p.
|
artikel
|
| 18 |
DIMS: A tool for setting up defects and impurities CASTEP calculations
|
Christopoulos, Stavros-Richard G.
|
|
|
202 |
C |
p.
|
artikel
|
| 19 |
2D Ni0.25Mn0.75O2: A high-performance cathode for multivalent ion batteries
|
Liepinya, Diana
|
|
|
202 |
C |
p.
|
artikel
|
| 20 |
Editorial Board
|
|
|
|
202 |
C |
p.
|
artikel
|
| 21 |
Effect of pore structures on desolvation of carbon materials as the electrode materials of supercapacitors: A first-principles study
|
Zhang, Xu
|
|
|
202 |
C |
p.
|
artikel
|
| 22 |
Effects of AlN substrate orientation on crystalline quality of wurtzite GaN films investigated via molecular dynamics
|
Li, Rui
|
|
|
202 |
C |
p.
|
artikel
|
| 23 |
Electronic structure investigation of intrinsic and extrinsic defects in LiF
|
Modak, Pampa
|
|
|
202 |
C |
p.
|
artikel
|
| 24 |
ESpinS: A program for classical Monte-Carlo simulations of spin systems
|
Rezaei, Nafise
|
|
|
202 |
C |
p.
|
artikel
|
| 25 |
First-principles and Monte Carlo investigation of magnetic properties of two-dimensional transition metal alloyed boron-carbide C r F e B C sheet
|
Zuntu Abdullahi, Yusuf
|
|
|
202 |
C |
p.
|
artikel
|
| 26 |
First-principles study on the structures and elastic properties of W-Ta-V ternary alloys
|
Cui, Hongjing
|
|
|
202 |
C |
p.
|
artikel
|
| 27 |
Graphene/Phosphorene nano-heterostructure as a potential anode material for (K/Na)-ion batteries: Insights from DFT and AIMD
|
Mansouri, Zouhir
|
|
|
202 |
C |
p.
|
artikel
|
| 28 |
Identifying structure-property relationships of micro-architectured porous scaffolds through 3D printing and finite element analysis
|
Yang, Zhangke
|
|
|
202 |
C |
p.
|
artikel
|
| 29 |
Influence of alloying on thermodynamic properties of AlCoCrFeNiTi high entropy alloys from DFT calculations
|
Biermair, Florian
|
|
|
202 |
C |
p.
|
artikel
|
| 30 |
Insight of displacement cascade evolution in gallium arsenide through molecular dynamics simulations
|
Tian, Shang
|
|
|
202 |
C |
p.
|
artikel
|
| 31 |
Investigation of LiMn1-xMxPO4 (M = Ni, Fe) as cathode materials for Li-ion batteries using density functional theory
|
Oukahou, S.
|
|
|
202 |
C |
p.
|
artikel
|
| 32 |
Lattice thermal conductivity of half-Heuslers with density functional theory and machine learning: Enhancing predictivity by active sampling with principal component analysis
|
Tranås, Rasmus
|
|
|
202 |
C |
p.
|
artikel
|
| 33 |
Local ordering and interatomic bonding in magnetostrictive Fe 0 . 85 Ga 0 . 15 X (X=Ni,Cu,Co,La) alloy
|
Inerbaev, Talgat M.
|
|
|
202 |
C |
p.
|
artikel
|
| 34 |
Machine-learning interatomic potential for radiation damage effects in bcc-iron
|
Wang, Yi
|
|
|
202 |
C |
p.
|
artikel
|
| 35 |
Molecular description of charge transport in the IDIC non-fullerene acceptor for organic solar cells
|
Andrea, M.
|
|
|
202 |
C |
p.
|
artikel
|
| 36 |
Molecular dynamics simulation of the interfacial evolution and whisker growth of copper-tin coating under electrothermal coupling
|
Zhang, Long
|
|
|
202 |
C |
p.
|
artikel
|
| 37 |
Molecular dynamics simulation on spallation of [111] Cu/Ni nano-multilayers: Voids evolution under different shock pulse duration
|
Zhu, Youlin
|
|
|
202 |
C |
p.
|
artikel
|
| 38 |
Multisublattice cluster expansion study of short-range ordering in iron-substituted strontium titanate
|
Kim, Namhoon
|
|
|
202 |
C |
p.
|
artikel
|
| 39 |
On calculations of basic structural parameters in multi-principal element alloys using small atomistic models
|
Xu, Shuozhi
|
|
|
202 |
C |
p.
|
artikel
|
| 40 |
Ordered structure and solute-suppressed atomic ordering in iron-cobalt alloys
|
Li, Yalin
|
|
|
202 |
C |
p.
|
artikel
|
| 41 |
Orientation dependence of microstructure deformation mechanism and tensile mechanical properties of Nickel-based single crystal superalloys: A molecular dynamics simulation
|
Chen, Bin
|
|
|
202 |
C |
p.
|
artikel
|
| 42 |
Parametric analysis of anodic degradation mechanisms for fast charging lithium batteries with graphite anode
|
Sarkar, Abhishek
|
|
|
202 |
C |
p.
|
artikel
|
| 43 |
Retraction Notice to “Application of strain gradient plasticity theory to model Charpy impact energy of functionally graded steels using modified stress-strain curve data” [Comput. Mater. Sci. 51(1) (2021) 281-289]
|
Nazari, Ali
|
|
|
202 |
C |
p.
|
artikel
|
| 44 |
Retraction notice to “Modeling charpy impact energy of functionallygraded steel based on the strain gradient plasticity theory and modified stress–strain curve data” Comput. Mater. Sci. 50/12 (pages 3350–3357)
|
Nazari, Ali
|
|
|
202 |
C |
p.
|
artikel
|
| 45 |
Retraction notice to “Prediction Charpy impact energy of bcc and fcc functionally graded steels in crack divider configuration by strain gradient plasticity theory” [Comput. Mater. Sci. 50/11 3178–3183]
|
Nazari, Ali
|
|
|
202 |
C |
p.
|
artikel
|
| 46 |
Retraction notice to “Prediction impact behavior of functionally graded steel by strain gradient plasticity theory” [Comput. Mater. Sci. 50/11 3218–3223]
|
Nazari, Ali
|
|
|
202 |
C |
p.
|
artikel
|
| 47 |
Retraction notice to “Simulation Charpy impact energy of functionally graded steels by modified stress-strain curve through mechanism-based strain gradient plasticity theory” [Comput. Mater. Sci. 51/1 225–232]
|
Nazari, Ali
|
|
|
202 |
C |
p.
|
artikel
|
| 48 |
Segregation behavior of alloying elements and its effects on stacking fault of γ′ phase in Ni-based superalloys: First-principles study
|
Zhao, Xiaoxiao
|
|
|
202 |
C |
p.
|
artikel
|
| 49 |
Stacking fault energy and ductility in a new zirconium alloys: A combined experimental and first-principles study
|
Wang, Hao
|
|
|
202 |
C |
p.
|
artikel
|
| 50 |
Strain partitioning and damage initiation in a continuously cooled carbide free bainitic steel
|
Hajizad, O.
|
|
|
202 |
C |
p.
|
artikel
|
| 51 |
Strain-tuneable photocatalytic ability of B C 6 N monolayer: A first principle study
|
Karmakar, Sreejani
|
|
|
202 |
C |
p.
|
artikel
|
| 52 |
Structure-mechanical property relations of nanoporous two-dimensional gallium selenide
|
Tran, Thi-Bao-Tien
|
|
|
202 |
C |
p.
|
artikel
|
| 53 |
Study on the structures and electronic properties of double-walled silicon nanotubes (4,m in)@(8,m out) under external electric field by SCC-DFTB calculations
|
Wu, Lijun
|
|
|
202 |
C |
p.
|
artikel
|
| 54 |
Surface strain and co-doping effect on Sm and Y co-doped BaCeO3 in proton conducting solid oxide fuel cells
|
He, Lei
|
|
|
202 |
C |
p.
|
artikel
|
| 55 |
The effect of SrFeO2 . 5 native point defects on its electrical properties: First principles investigations
|
Peles, Amra
|
|
|
202 |
C |
p.
|
artikel
|
| 56 |
The N-body interatomic potential for molecular dynamics simulations of diffusion in tungsten
|
Maksimenko, V.N.
|
|
|
202 |
C |
p.
|
artikel
|
| 57 |
Theoretical estimation on electrical conductivity, synergy effect and piezoresistive behavior for nanocomposites with hybrid carbon nanotube/graphene based on modified Bethe lattice method
|
Liu, Ping
|
|
|
202 |
C |
p.
|
artikel
|
| 58 |
Theoretical insights into the crystal and fundamental properties of MgAl9Zn compound: First-Principles calculations
|
Chen, Ou
|
|
|
202 |
C |
p.
|
artikel
|
| 59 |
Theoretical predictive screening of noble-metal-containing M3AuC2 (M = Ti, V, and Cr) MAX phases
|
Qureshi, Muhammad Waqas
|
|
|
202 |
C |
p.
|
artikel
|
| 60 |
Thermodynamic stability and superconductivity of tantalum carbides from first-principles cluster expansion and isotropic Eliashberg theory
|
Tsuppayakorn-aek, P.
|
|
|
202 |
C |
p.
|
artikel
|
| 61 |
Topological filtering for 3D microstructure segmentation
|
Patel, Anand V.
|
|
|
202 |
C |
p.
|
artikel
|
| 62 |
Towards physical insights on microstructural damage nucleation from data analytics
|
Cameron, Benjamin C.
|
|
|
202 |
C |
p.
|
artikel
|
| 63 |
Towards predictive simulations of spinodal decomposition in Fe-Cr alloys
|
Mukherjee, Deepjyoti
|
|
|
202 |
C |
p.
|
artikel
|
| 64 |
Tunable optoelectronic properties of two-dimensional PbSe by strain: First-principles study
|
Mao, Yuliang
|
|
|
202 |
C |
p.
|
artikel
|
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