| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab-initio calculation of the γ -surface and cleavage energy in the B2 FeCo intermetallic compound
|
Gholizadeh, Hojjat
|
|
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143 |
C |
p. 515-527
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artikel
|
| 2 |
Ab initio calculations of open cell voltage in newly designed PTMA-based Li-ion organic radical batteries
|
Dardenne, Nicolas
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143 |
C |
p. 27-31
|
artikel
|
| 3 |
Ab initio study of structural and electronic properties of copper and nickel tungstate
|
Shepard, Stuart
|
|
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143 |
C |
p. 301-307
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artikel
|
| 4 |
A comparative study of different exchange-correlation functionals in understanding structural, electronic and thermoelectric properties of Fe2VAl and Fe2TiSn compounds
|
Shastri, Shivprasad S.
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|
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143 |
C |
p. 316-324
|
artikel
|
| 5 |
An effective method to calculate the composition-dependent interdiffusivity with one diffusion couple
|
Cheng, Kaiming
|
|
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143 |
C |
p. 182-188
|
artikel
|
| 6 |
An materials informatics approach to Ni-based single crystal superalloys lattice misfit prediction
|
Jiang, Xue
|
|
|
143 |
C |
p. 295-300
|
artikel
|
| 7 |
An optimization approach to identify processing pathways for achieving tailored thin film morphologies
|
Pfeifer, Spencer
|
|
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143 |
C |
p. 486-496
|
artikel
|
| 8 |
A reinvestigation of a superhard phase Cm-carbon
|
Li, Xiaozhen
|
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|
143 |
C |
p. 32-42
|
artikel
|
| 9 |
Atomistic insights into the prismatic dislocation loop on Al (1 0 0) during nanoindentation investigated by molecular dynamics
|
Jiao, Sanshan
|
|
|
143 |
C |
p. 384-390
|
artikel
|
| 10 |
Bending rigidity of two-dimensional titanium carbide (MXene) nanoribbons: A molecular dynamics study
|
Borysiuk, Vadym N.
|
|
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143 |
C |
p. 418-424
|
artikel
|
| 11 |
Borophene sheets with in-plane chain-like boundaries; a reactive molecular dynamics study
|
Sadeghzadeh, Sadegh
|
|
|
143 |
C |
p. 1-14
|
artikel
|
| 12 |
CALPHAD modeling and ab initio calculations of the Np-U-Zr system
|
Xie, Wei
|
|
|
143 |
C |
p. 505-514
|
artikel
|
| 13 |
Carbon segregation at Σ3 {1 1 2} grain boundaries in silicon
|
Zhao, Dongdong
|
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|
143 |
C |
p. 80-86
|
artikel
|
| 14 |
CE Screen: An energy-based structure screening automatic workflow
|
Wang, Zongguo
|
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143 |
C |
p. 55-62
|
artikel
|
| 15 |
Combining densification and coarsening in a Cellular Automata-Monte-Carlo simulation of sintering: Methodology and calibration
|
Wang, Xin
|
|
|
143 |
C |
p. 338-349
|
artikel
|
| 16 |
Computational insights into crystal plane dependence of thermal and photoresponse of pure and palladium-substituted titania
|
Sai Phani Kumar, V.
|
|
|
143 |
C |
p. 528-541
|
artikel
|
| 17 |
Computational thermodynamic and first-principles calculation of stacking fault energy on ternary Co-based alloys
|
Achmad, Tria Laksana
|
|
|
143 |
C |
p. 112-117
|
artikel
|
| 18 |
Crystallization behaviors and mechanical properties of carbon nanotube encapsulated copper nanowires
|
Zheng, Yonggang
|
|
|
143 |
C |
p. 350-359
|
artikel
|
| 19 |
Deformation mechanisms at multiple pop-ins under spherical nanoindentation of (1 1 1) Si
|
Han, Jing
|
|
|
143 |
C |
p. 480-485
|
artikel
|
| 20 |
Editorial Board
|
|
|
|
143 |
C |
p. ii
|
artikel
|
| 21 |
Effect of concentration dependent gradient energy coefficient on spinodal decomposition in the Fe-Cr system
|
Barkar, Thomas
|
|
|
143 |
C |
p. 446-453
|
artikel
|
| 22 |
Effect of symmetric and asymmetric tilt grain boundaries on the tensile behaviour of bcc-Niobium
|
Singh, Divya
|
|
|
143 |
C |
p. 126-132
|
artikel
|
| 23 |
Effects of recovery and side flow on surface generation in nano-cutting of single crystal silicon
|
Xu, Feifei
|
|
|
143 |
C |
p. 133-142
|
artikel
|
| 24 |
Electrochemical Pourbaix diagrams of NiTi alloys from first-principles calculations and experimental aqueous states
|
Ding, Rui
|
|
|
143 |
C |
p. 431-438
|
artikel
|
| 25 |
Electron transport in AlGaN/GaN HEMTs using a strain model
|
Tong, Wulin
|
|
|
143 |
C |
p. 391-397
|
artikel
|
| 26 |
Exploration of gas molecules transport in composite poly (4-methyl-2-pentyne) and carbon nanotubes employing molecular dynamics simulation
|
Yang, Quan
|
|
|
143 |
C |
p. 87-94
|
artikel
|
| 27 |
First principles investigation on pressure induced phase transition and photocatalytic properties in RbPbCl3
|
Huang, Yan
|
|
|
143 |
C |
p. 403-410
|
artikel
|
| 28 |
First-principles studies on the electronic and optical properties of Fe-doped potassium dihydrogen phosphate crystal
|
Liu, Yongqiang
|
|
|
143 |
C |
p. 398-402
|
artikel
|
| 29 |
First-principle study of the Nb n +1C n T2 systems as electrode materials for supercapacitors
|
Bai, Lina
|
|
|
143 |
C |
p. 225-231
|
artikel
|
| 30 |
Influence of nearest neighbor atoms and coordination polyhedron on atomic volume of sigma phases
|
Liu, Wei
|
|
|
143 |
C |
p. 308-315
|
artikel
|
| 31 |
Layering and phase transition of liquid aluminum confined by different substrates
|
Duan, Yunrui
|
|
|
143 |
C |
p. 157-162
|
artikel
|
| 32 |
Level-set simulation of anisotropic phase transformations via faceted growth
|
Moghadam, M.M.
|
|
|
143 |
C |
p. 454-461
|
artikel
|
| 33 |
Lithium halide monolayer sheets: First-principles many-body calculations
|
Shahrokhi, Masoud
|
|
|
143 |
C |
p. 103-111
|
artikel
|
| 34 |
Local identification of chemical ordering: Extension, implementation, and application of the common neighbor analysis for binary systems
|
Deng, Lei
|
|
|
143 |
C |
p. 195-205
|
artikel
|
| 35 |
Microstructure prediction of TMW-4M3 during heat treatment
|
Hara, Takaaki
|
|
|
143 |
C |
p. 95-102
|
artikel
|
| 36 |
Molecular dynamics based simulations to study failure morphology of hydroxyl and epoxide functionalised graphene
|
Verma, Akarsh
|
|
|
143 |
C |
p. 15-26
|
artikel
|
| 37 |
Molecular dynamics simulation of cross-linked epoxy resin and its interaction energy with graphene under two typical force fields
|
Sun, Yingying
|
|
|
143 |
C |
p. 240-247
|
artikel
|
| 38 |
Molecular dynamics simulation of cyclic indentation in Fe-based amorphous alloy
|
Lashgari, H.R.
|
|
|
143 |
C |
p. 473-479
|
artikel
|
| 39 |
Molecular dynamics simulation of effects of interface imperfections and modulation periods on Cu/Ta multilayers
|
Lu, Lu
|
|
|
143 |
C |
p. 63-70
|
artikel
|
| 40 |
Molecular dynamics simulation of the melting behavior of copper nanorod
|
Zhang, Jiacheng
|
|
|
143 |
C |
p. 248-254
|
artikel
|
| 41 |
Orientation dependence in nanocutting of Fe single crystals: A molecular-dynamics study
|
Alabd Alhafez, Iyad
|
|
|
143 |
C |
p. 286-294
|
artikel
|
| 42 |
PAOFLOW: A utility to construct and operate on ab initio Hamiltonians from the projections of electronic wavefunctions on atomic orbital bases, including characterization of topological materials
|
Buongiorno Nardelli, Marco
|
|
|
143 |
C |
p. 462-472
|
artikel
|
| 43 |
Phase field modeling for cyclic phase transition of NiTi shape memory alloy single crystal with super-elasticity
|
Xie, Xi
|
|
|
143 |
C |
p. 212-224
|
artikel
|
| 44 |
Physical vapor deposition of multiphase materials with phase nucleation via a coupled phase-field approach
|
Stewart, James A.
|
|
|
143 |
C |
p. 71-79
|
artikel
|
| 45 |
Predicted structural and mechanical properties of activated carbon by molecular simulation
|
Yang, Po-Yu
|
|
|
143 |
C |
p. 43-54
|
artikel
|
| 46 |
Residual stresses and distortion in additively manufactured compositionally graded and dissimilar joints
|
Mukherjee, T.
|
|
|
143 |
C |
p. 325-337
|
artikel
|
| 47 |
Simulation of defect formation, amorphization and cluster formation processes in nc-TiN/a-Si3N4 nanocomposite under Xe irradiation
|
Uglov, V.V.
|
|
|
143 |
C |
p. 143-156
|
artikel
|
| 48 |
Simulation study of intercalation complexes of kaolinite with simple amides as primary intercalation reagents
|
Kristóf, Tamás
|
|
|
143 |
C |
p. 118-125
|
artikel
|
| 49 |
Softening of nanocrystalline nanoporous platinum: A molecular dynamics simulation
|
Xian, Yuehui
|
|
|
143 |
C |
p. 163-169
|
artikel
|
| 50 |
Stochastic geometrical modeling of solid oxide cells electrodes validated on 3D reconstructions
|
Moussaoui, H.
|
|
|
143 |
C |
p. 262-276
|
artikel
|
| 51 |
Strain induced phase transformation in zirconium thin films
|
Islam, Zahabul
|
|
|
143 |
C |
p. 425-430
|
artikel
|
| 52 |
Structural and electronic properties of hydrogen doped Wurtzite ZnO
|
Bustan Afruz, Fahime
|
|
|
143 |
C |
p. 232-239
|
artikel
|
| 53 |
Structural and magnetic properties of Fe-membranes embedded in hexagonal graphene nanoholes
|
Liu, Xiaoshi
|
|
|
143 |
C |
p. 374-383
|
artikel
|
| 54 |
The cluster-plus-glue-atom models of solid solution CuNi alloys: A first-principles study
|
Lu, Jiang
|
|
|
143 |
C |
p. 439-445
|
artikel
|
| 55 |
The effect of grain size on the deformation mechanisms and mechanical properties of polycrystalline TiN: A molecular dynamics study
|
Jia, Huiling
|
|
|
143 |
C |
p. 189-194
|
artikel
|
| 56 |
The mechanisms study of the porous graphene for the purification of the mixed gases: A multi-scale computational method
|
Wang, Yuhua
|
|
|
143 |
C |
p. 277-285
|
artikel
|
| 57 |
Theoretical design of Li-doped ILCOF-1 for high H2 uptake at moderate temperature
|
Guo, Jing-Hua
|
|
|
143 |
C |
p. 360-367
|
artikel
|
| 58 |
Theoretical study of the oxygen impurity doped Ta5N6
|
Wang, Jiajia
|
|
|
143 |
C |
p. 368-373
|
artikel
|
| 59 |
Thermal decomposition of energetic MOFs nickel hydrazine nitrate crystals from an ab initio molecular dynamics simulation
|
Xiang, Dong
|
|
|
143 |
C |
p. 170-181
|
artikel
|
| 60 |
Thermal vacancy formation enthalpy of random solid solutions: The FePt case
|
Luo, H.B.
|
|
|
143 |
C |
p. 206-211
|
artikel
|
| 61 |
Thioindigo: A novel cathode material of sodium ion battery predicted through dispersion-corrected density functional theory
|
Zhang, Wanwan
|
|
|
143 |
C |
p. 255-261
|
artikel
|
| 62 |
Tight binding parametrization of few-layer black phosphorus from first-principles calculations
|
Menezes, Marcos G.
|
|
|
143 |
C |
p. 411-417
|
artikel
|
| 63 |
Wetting properties of structured interfaces composed of surface-attached spherical nanoparticles
|
Bhattarai, Bishal
|
|
|
143 |
C |
p. 497-504
|
artikel
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