| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio investigation of phase stability, thermo-physical and mechanical properties of (Mo0.2Cr0.2Ta0.2Nb0.2X0.2)Si2 (X = W, V) high-entropy refractory metal silicides
|
Xiao, Zepeng
|
|
|
203 |
C |
p.
|
artikel
|
| 2 |
Ab initio modeling of helically periodic nanostructures using CRYSTAL17: A general algorithm first applied to nanohelicenes
|
Porsev, Vitaly V.
|
|
|
203 |
C |
p.
|
artikel
|
| 3 |
Al coverage of AlN(0001) surface and Al vapor pressure – Thermodynamic assessment based on ab initio calculations
|
Strak, Pawel
|
|
|
203 |
C |
p.
|
artikel
|
| 4 |
A multi-phase-field model of topological pattern formation during electrochemical dealloying of binary alloys
|
Li, Jie
|
|
|
203 |
C |
p.
|
artikel
|
| 5 |
A phase-field study of the pattern selection between dendrite and seaweed during directional solidification
|
Liu, Shikuan
|
|
|
203 |
C |
p.
|
artikel
|
| 6 |
A reactive molecular dynamics simulation study on corrosion behaviors of carbon steel in salt spray
|
Du, Licheng
|
|
|
203 |
C |
p.
|
artikel
|
| 7 |
Atomic mechanism for the transformation of amorphous carbon film to graphene on Cu substrate
|
Gan, Xianglai
|
|
|
203 |
C |
p.
|
artikel
|
| 8 |
Atomic structure and rippling of amorphous two-dimensional SiC nanoribbons – MD simulations
|
Van Hoang, Vo
|
|
|
203 |
C |
p.
|
artikel
|
| 9 |
Atomistic modeling of physical vapor deposition on complex topology substrates
|
Eberhardt, Michael G.
|
|
|
203 |
C |
p.
|
artikel
|
| 10 |
Atomistic simulation of martensite microstructural evolution during temperature driven β → α transition in pure titanium
|
Baruffi, C.
|
|
|
203 |
C |
p.
|
artikel
|
| 11 |
Atomistic study of the effect of crystallographic orientation on the twinning and detwinning behavior of NiTi shape memory alloys
|
Fazeli, Sara
|
|
|
203 |
C |
p.
|
artikel
|
| 12 |
Band gap anomaly in cuprous halides
|
Yu, Haoyang
|
|
|
203 |
C |
p.
|
artikel
|
| 13 |
Calibrating the unphysical divergence in TDDFT + U simulations of a correlated oxide
|
You, Peiwei
|
|
|
203 |
C |
p.
|
artikel
|
| 14 |
Common structural basis of short- and long-time relaxation dynamics in metallic glass-forming liquids
|
Wu, J.Q.
|
|
|
203 |
C |
p.
|
artikel
|
| 15 |
Conformational dynamics of polymers in ethylammonium nitrate from advanced sampling methods
|
Dasari, Sathish
|
|
|
203 |
C |
p.
|
artikel
|
| 16 |
Continuum to rarefied diffusive tortuosity factors in porous media from X-ray microtomography
|
Ferguson, Joseph C.
|
|
|
203 |
C |
p.
|
artikel
|
| 17 |
Deformation behaviour of Cu and Cu–Al in the dislocation starved regime: A molecular dynamics study
|
Kamalakshi, G.
|
|
|
203 |
C |
p.
|
artikel
|
| 18 |
Design of a graphical user interface for few-shot machine learning classification of electron microscopy data
|
Doty, Christina
|
|
|
203 |
C |
p.
|
artikel
|
| 19 |
Determination of representative volume element size for a magnetorheological elastomer
|
Eraslan, Sinan
|
|
|
203 |
C |
p.
|
artikel
|
| 20 |
Development of a plasticity-oriented interatomic potential for CrFeMnNi high entropy alloys
|
Daramola, Ayobami
|
|
|
203 |
C |
p.
|
artikel
|
| 21 |
Development of statistical models for porosity from digital optical micrographs with application to metal additive manufacturing microstructure
|
Snider-Simon, Brian
|
|
|
203 |
C |
p.
|
artikel
|
| 22 |
Discrete element method simulation of energy dissipation mechanisms of HMX explosive particles under drop-weight impact
|
Sun, Shaowei
|
|
|
203 |
C |
p.
|
artikel
|
| 23 |
Dislocation core structure and motion in pure titanium and titanium alloys: A first-principles study
|
Tsuru, Tomohito
|
|
|
203 |
C |
p.
|
artikel
|
| 24 |
Editorial Board
|
|
|
|
203 |
C |
p.
|
artikel
|
| 25 |
Effect of substitutional Ni atoms on the Snoek relaxation in ferrite and martensite Fe-C alloys: An atomisitic investigation
|
Huang, Liangzhao
|
|
|
203 |
C |
p.
|
artikel
|
| 26 |
Effects of size and interstitial element of L12-type clusters on formation of long-period stacking ordered structures in 10H-type Mg–Al–Y alloy
|
Murakami, T.
|
|
|
203 |
C |
p.
|
artikel
|
| 27 |
Effects of thickness and orientation on electromechanical properties of gallium nitride nanofilm: A multiscale insight
|
Wang, Fei
|
|
|
203 |
C |
p.
|
artikel
|
| 28 |
Enhance the interlayer coupling and modify the properties through Janus WSeTe
|
Jin, Jimeng
|
|
|
203 |
C |
p.
|
artikel
|
| 29 |
Evaluation of oxygen-vacancy concentration through simulated hydrogen diffusion in amorphous In-Ga-Zn-O
|
Kim, Gyubong
|
|
|
203 |
C |
p.
|
artikel
|
| 30 |
External-induced self-assembly of semi-flexible polymers on spherical shell
|
Wang, Deyin
|
|
|
203 |
C |
p.
|
artikel
|
| 31 |
Field-induced semiconductor–metal transition of hybrid ZnO and graphene nanocomposites
|
Li, Hongfei
|
|
|
203 |
C |
p.
|
artikel
|
| 32 |
First-principles studies of the concentration-dependent tritium diffusion in the zirconium hydrides with and without Sn impurity
|
Jia, Ting
|
|
|
203 |
C |
p.
|
artikel
|
| 33 |
First-principles study of electronic and optical properties of defective sawtooth penta-graphene nanoribbons
|
Tien, Nguyen Thanh
|
|
|
203 |
C |
p.
|
artikel
|
| 34 |
First principles study on organic cation A-site doping in CsPbI3 perovskite
|
Zheng, Haoyan
|
|
|
203 |
C |
p.
|
artikel
|
| 35 |
First-principles study on the electronic structures and diffusion behaviors of intrinsic defects in BiOCl
|
Xu, Kang
|
|
|
203 |
C |
p.
|
artikel
|
| 36 |
First-principle studies on the metal/semiconductor properties and strain-tuned electronic structures of SnP3 monolayer
|
Tang, Yixi
|
|
|
203 |
C |
p.
|
artikel
|
| 37 |
Forward to the rising stars virtual special issue of computational materials science
|
Sinnott, Susan B.
|
|
|
203 |
C |
p.
|
artikel
|
| 38 |
Fracture toughness of single layer boronitrene sheet using MD simulations
|
Le, Minh-Quy
|
|
|
203 |
C |
p.
|
artikel
|
| 39 |
Grain boundary grooving in a polycrystalline thin film: A phase-field study
|
Mukherjee, Rajdip
|
|
|
203 |
C |
p.
|
artikel
|
| 40 |
High pressure shear induced microstructural evolution in nanocrystalline aluminum
|
Guan, X.
|
|
|
203 |
C |
p.
|
artikel
|
| 41 |
How asymmetric chirality and chain density affect chain stiffness of polymer melts
|
Chen, Ran
|
|
|
203 |
C |
p.
|
artikel
|
| 42 |
Interatomic Fe–Cr potential for modeling kinetics on Fe surfaces
|
Kuopanportti, Pekko
|
|
|
203 |
C |
p.
|
artikel
|
| 43 |
Load-oriented thickness-dependent friction behavior of graphene supported by substrate with different stiffnesses
|
Li, Jiahao
|
|
|
203 |
C |
p.
|
artikel
|
| 44 |
Mechanical property and thermal conductivity of pentadiamond: A comprehensive molecular dynamics study
|
Liu, Xuefeng
|
|
|
203 |
C |
p.
|
artikel
|
| 45 |
Micro-spall damage and subsequent re-compaction of release melted lead under shock loading
|
Wang, Xin-Xin
|
|
|
203 |
C |
p.
|
artikel
|
| 46 |
Modeling of stoichiometric phases in off-eutectic compositions of directional solidifying NbSi-10Ti for phase-field simulations
|
Kellner, Michael
|
|
|
203 |
C |
p.
|
artikel
|
| 47 |
Molecular dynamics simulation of deformation mechanism of CoCrNi medium entropy alloy during nanoscratching
|
Wang, Wan
|
|
|
203 |
C |
p.
|
artikel
|
| 48 |
Molecular dynamics study on the crack propagation in carbon doped polycrystalline boron-nitride nanosheets
|
Jam, Amir Namazian
|
|
|
203 |
C |
p.
|
artikel
|
| 49 |
Molecular insight into water desalination through functionalized graphenylene nanosheet membranes
|
Jahangirzadeh, Mostafa
|
|
|
203 |
C |
p.
|
artikel
|
| 50 |
Multigrain phase-field simulation in ferroelectrics with phase coexistences: An improved phase-field model
|
Fan, Ling
|
|
|
203 |
C |
p.
|
artikel
|
| 51 |
On a new high order phase field model for brittle and cohesive fracture: numerical efficiency, length scale convergence and crack kinking
|
Mandal, Tushar Kanti
|
|
|
203 |
C |
p.
|
artikel
|
| 52 |
One-dimensional metallic grain boundary in transition metal dichalcogenides
|
Zhang, Shuhui
|
|
|
203 |
C |
p.
|
artikel
|
| 53 |
Optical calculation of transparency of Ag film cathode in top-emitting OLED application
|
Chen, Guo-Rui
|
|
|
203 |
C |
p.
|
artikel
|
| 54 |
Phase-field study on an array of tilted columnar dendrites during the directional solidification of a binary alloy
|
Takaki, Tomohiro
|
|
|
203 |
C |
p.
|
artikel
|
| 55 |
Phase transition behaviour of hydrated Glauber’s salt based phase change materials and the effect of ionic salt additives: A molecular dynamics study
|
Sankar Deepa, Ashwin
|
|
|
203 |
C |
p.
|
artikel
|
| 56 |
Prediction of grain-size transition during solidification of hypoeutectic Al-Si alloys by an improved three-dimensional sharp-interface model
|
Ren, Zhe
|
|
|
203 |
C |
p.
|
artikel
|
| 57 |
Probing the displacement damage mechanism in Si, Ge, GaAs by defects evolution analysis
|
Zhang, Qin
|
|
|
203 |
C |
p.
|
artikel
|
| 58 |
Quantum and classical molecular dynamics simulations of shocked polyurea and polyurethane
|
Dewapriya, M.A.N.
|
|
|
203 |
C |
p.
|
artikel
|
| 59 |
Recommendation of interstitial hydrogen positions in metal oxides
|
Tsunoda, Naoki
|
|
|
203 |
C |
p.
|
artikel
|
| 60 |
Reduced-order kinetic Monte Carlo model to simulate water diffusion in biodegradable polymers
|
Sestito, Jesse M.
|
|
|
203 |
C |
p.
|
artikel
|
| 61 |
Revealing the energetic and kinetic stabilisation of Guinier–Preston zone morphology during growth in binary Al–Cu alloys
|
Stegmüller, Tobias
|
|
|
203 |
C |
p.
|
artikel
|
| 62 |
Role of chain crossing prohibition on chain penetration in ring-linear blends through dissipative particle dynamics simulations
|
Hagita, Katsumi
|
|
|
203 |
C |
p.
|
artikel
|
| 63 |
Scalable morphological accessibility of complex microstructures
|
Chaniot, Johan
|
|
|
203 |
C |
p.
|
artikel
|
| 64 |
Self-energy corrected band-gap tuning induced by strain in the hexagonal boron phosphide monolayer
|
Mario Galicia-Hernandez, Jose
|
|
|
203 |
C |
p.
|
artikel
|
| 65 |
Sensitivity of the electronic and topological properties of tetradymites upon atomic mutations
|
Sheng, C.Y.
|
|
|
203 |
C |
p.
|
artikel
|
| 66 |
Shape stability and electronic structure of Pt3M (M = Co or Ni) alloy nanoparticles
|
Nanba, Yusuke
|
|
|
203 |
C |
p.
|
artikel
|
| 67 |
Spin gapless semiconductors in antiferromagnetic monolayer HC 4 N 3 BN under strain
|
Phong, Pham Nam
|
|
|
203 |
C |
p.
|
artikel
|
| 68 |
Strain engineered electronic structures and optical response of InS single crystal with negative Poisson's ratio
|
Tang, Luomeng
|
|
|
203 |
C |
p.
|
artikel
|
| 69 |
The effects of atomic arrangements on mechanical properties of 2H, 3C, 4H and 6H-SiC
|
Yang, Bo
|
|
|
203 |
C |
p.
|
artikel
|
| 70 |
The impact of anionic vacancies on the mechanical properties of NbC and NbN: An ab initio study
|
Muchiri, P.W.
|
|
|
203 |
C |
p.
|
artikel
|
| 71 |
Thermodynamic and DFT modeling in quaternary Co-based Heusler phase space: Understanding the interplay between disorder, bonding, and magnetism
|
Romaka, Vitaliy
|
|
|
203 |
C |
p.
|
artikel
|
| 72 |
{ 111 } tilt grain boundaries as barriers for slip transfer in bcc Fe
|
Kvashin, N.
|
|
|
203 |
C |
p.
|
artikel
|
| 73 |
Tunable indirect to direct band gap transition of Fe 2 TaX (X=Al and Ga) Heusler alloy under hydrostatic pressure effect
|
Jalilian, Jaafar
|
|
|
203 |
C |
p.
|
artikel
|
| 74 |
Tuning the strength-ductility synergy of nanograined Cu through nanotwin volume fraction
|
Guo, X.
|
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|
203 |
C |
p.
|
artikel
|
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