| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio study on localization and finite size effects in the structural, electronic, and optical properties of hydrogenated amorphous silicon
|
Czaja, Philippe
|
|
|
155 |
C |
p. 159-168
|
article
|
| 2 |
Aimsgb: An algorithm and open-source python library to generate periodic grain boundary structures
|
Cheng, Jianli
|
|
|
155 |
C |
p. 92-103
|
article
|
| 3 |
An efficient Monte Carlo algorithm for determining the minimum energy structures of metallic grain boundaries
|
Banadaki, Arash Dehghan
|
|
|
155 |
C |
p. 466-475
|
article
|
| 4 |
Anisotropy of plasticity and structural transformations under uniaxial tension of iron crystallites
|
Zolnikov, Konstantin P.
|
|
|
155 |
C |
p. 312-319
|
article
|
| 5 |
A sensitivity analysis of the columnar-to-equiaxed transition for Ni-based superalloys in electron beam additive manufacturing
|
Haines, M.
|
|
|
155 |
C |
p. 340-349
|
article
|
| 6 |
Atomistic mechanisms of Cu CMP in aqueous H2O2: Molecular dynamics simulations using ReaxFF reactive force field
|
Guo, Xiaoguang
|
|
|
155 |
C |
p. 476-482
|
article
|
| 7 |
Atomistic simulation study on the shear behavior of Ag/MgO interface
|
Fu, X.Q.
|
|
|
155 |
C |
p. 116-128
|
article
|
| 8 |
Basal 〈a〉 dislocation-{ 1 ¯ 0 1 1 } contraction twin interactions in magnesium
|
Li, Zhe
|
|
|
155 |
C |
p. 11-16
|
article
|
| 9 |
Candidate replacements for lead in CH3NH3PbI3 from first principles calculations
|
Gabriel, Joshua J.
|
|
|
155 |
C |
p. 69-73
|
article
|
| 10 |
Cellular tip splitting instability during transient growth
|
Wang, Zheng
|
|
|
155 |
C |
p. 364-372
|
article
|
| 11 |
Composition and processing dependent miscibility of P3HT and PCBM in organic solar cells by coarse-grained molecular simulations
|
Munshi, Joydeep
|
|
|
155 |
C |
p. 112-115
|
article
|
| 12 |
Corrigendum to “Nonequilibrium grain boundaries and their relaxation under oscillating stresses in columnar nickel nanocrystals studied by molecular dynamics” [Comp. Mater. Sci. 151 (2018) 204–213]
|
Nazarov, Ayrat A.
|
|
|
155 |
C |
p. 554
|
article
|
| 13 |
Dynamics of reactions inhibiting epitaxial growth of Si(100) surfaces via interaction with hydrogen chloride
|
Kunioshi, Nilson
|
|
|
155 |
C |
p. 28-35
|
article
|
| 14 |
Editorial Board
|
|
|
|
155 |
C |
p. ii
|
article
|
| 15 |
Effective hopping strength between supercells in a disordered tight-binding model
|
Ashhab, S.
|
|
|
155 |
C |
p. 534-540
|
article
|
| 16 |
Effect of density functionals on the vibrational and thermodynamic properties of Fe2VAl and Fe2TiSn compounds
|
Shastri, Shivprasad S.
|
|
|
155 |
C |
p. 282-287
|
article
|
| 17 |
Effect of indentation speed on deformation behaviors of surface modified silicon: A molecular dynamics study
|
Chen, Juan
|
|
|
155 |
C |
p. 1-10
|
article
|
| 18 |
Effect of precipitate orientation on the twinning deformation in magnesium alloys
|
Fan, Haidong
|
|
|
155 |
C |
p. 378-382
|
article
|
| 19 |
Efficient energy basin finding method for atomistic kinetic Monte Carlo models
|
Dokukin, S.A.
|
|
|
155 |
C |
p. 209-215
|
article
|
| 20 |
Electric field effect in boron and nitrogen doped graphene bilayers
|
Nemnes, G.A.
|
|
|
155 |
C |
p. 175-179
|
article
|
| 21 |
Electronic structures and magnetic properties of (Ni,Al) co-doped 4H-SiC: A first-principles study
|
Lin, Long
|
|
|
155 |
C |
p. 169-174
|
article
|
| 22 |
Electronic transport properties of heterojunction Pb/Pb-Si nanochain devices
|
Zhang, Lishu
|
|
|
155 |
C |
p. 216-223
|
article
|
| 23 |
Electron-phonon investigation in stanene
|
Kanga, N.B.-J.
|
|
|
155 |
C |
p. 63-68
|
article
|
| 24 |
Facet-dependent diffusion of atomic oxygen on Ag surfaces
|
Zhu, Lin
|
|
|
155 |
C |
p. 17-27
|
article
|
| 25 |
First principles investigation on the elastic and electronic properties of Mn, Co, Nb, Mo doped LiFePO4
|
Zhang, Dongxu
|
|
|
155 |
C |
p. 410-415
|
article
|
| 26 |
First-principles investigations of ω variant selection during athermal β → ω transformation of binary Ti-xMo alloy
|
Zhu, Jia-Lin
|
|
|
155 |
C |
p. 524-533
|
article
|
| 27 |
First-principles study of electronic structure, magnetic and optical properties of Mg-doped CeO2 (1 1 1) surface
|
Qi, Mengyu
|
|
|
155 |
C |
p. 325-330
|
article
|
| 28 |
Grain size effects on indentation-induced defect evolution and plastic deformation mechanism of ploycrystalline materials
|
Zhao, Pengyue
|
|
|
155 |
C |
p. 431-438
|
article
|
| 29 |
Initiation of heterogeneous Schrock-type Mo and W oxide metathesis catalysts: A quantum thermochemical study
|
Ghashghaee, Mohammad
|
|
|
155 |
C |
p. 197-208
|
article
|
| 30 |
Interface relationship between TiN and Ti substrate by first-principles calculation
|
Rao, Lixiang
|
|
|
155 |
C |
p. 36-47
|
article
|
| 31 |
Lattice thermal conductivity and bandgap engineering of a three-dimensional sp 2 -hybridized Dirac carbon material: HS-C48
|
Fu, Weida
|
|
|
155 |
C |
p. 293-297
|
article
|
| 32 |
Local atomic environment and shear banding in metallic glasses
|
Tercini, Marcela
|
|
|
155 |
C |
p. 129-135
|
article
|
| 33 |
Machine leaning aided study of sintered density in Cu-Al alloy
|
Deng, Zhenghua
|
|
|
155 |
C |
p. 48-54
|
article
|
| 34 |
Microstructure evolution under isothermal and continuous cooling conditions via a combined multiphase field and nucleation approach
|
Fu, Yao
|
|
|
155 |
C |
p. 457-465
|
article
|
| 35 |
Modelling discontinuous dynamic recrystallization using a quantitative multi-order-parameter phase-field method
|
Xiao, Namin
|
|
|
155 |
C |
p. 298-311
|
article
|
| 36 |
Modelling texture dependent grain growth by 2D Potts model simulations: A detailed analysis
|
Zöllner, D.
|
|
|
155 |
C |
p. 180-196
|
article
|
| 37 |
Morphology evolution and defect distribution in irradiated graphite from molecular dynamics
|
Liu, Juan
|
|
|
155 |
C |
p. 246-255
|
article
|
| 38 |
Multiscale concurrent topology optimization for cellular structures with multiple microstructures based on ordered SIMP interpolation
|
Zhang, Yan
|
|
|
155 |
C |
p. 74-91
|
article
|
| 39 |
Multiscale dynamic transition of 2D metallic materials using the boundary element method
|
Alvarez, Juan E.
|
|
|
155 |
C |
p. 383-392
|
article
|
| 40 |
New mechanisms of helical dislocation formation via the pinch-off process near a nano-inhomogeneity
|
Cui, Yi
|
|
|
155 |
C |
p. 400-409
|
article
|
| 41 |
Numerical Benchmark of Phase-Field Simulations with Elastic Strains: Precipitation in the Presence of Chemo-Mechanical Coupling
|
Darvishi Kamachali, Reza
|
|
|
155 |
C |
p. 541-553
|
article
|
| 42 |
Numerical modelling of shear hysteresis of entangled cross-linked carbon fibres intended for core material
|
Chatti, Fadhel
|
|
|
155 |
C |
p. 350-363
|
article
|
| 43 |
Optoelectronic properties of aluminum bismuth antimony ternary alloys for optical telecommunication applications: First principles calculation
|
Benchehima, Miloud
|
|
|
155 |
C |
p. 224-234
|
article
|
| 44 |
Oxygen vacancy induced strong anisotropy of the thermoelectric properties of strontium barium niobate
|
Li, Yi
|
|
|
155 |
C |
p. 393-399
|
article
|
| 45 |
Parallelization comparison and optimization of a scale-bridging framework to model Cottrell atmospheres
|
Ganesan, H.
|
|
|
155 |
C |
p. 439-449
|
article
|
| 46 |
Phase field modeling of crack propagation under combined shear and tensile loading with hybrid formulation
|
Jeong, Heeyeong
|
|
|
155 |
C |
p. 483-492
|
article
|
| 47 |
Predicting a two-dimensional P2S3 monolayer: A global minimum structure
|
Xiao, Hang
|
|
|
155 |
C |
p. 288-292
|
article
|
| 48 |
Predictions for structural stability and electronic evolution in pressure-induced overdoped YBa2Cu3O7
|
Cao, Jin-Jin
|
|
|
155 |
C |
p. 416-423
|
article
|
| 49 |
Pressure effect on the electronic structure and thermoelectric properties of α-MgAgSb
|
Li, Jingyu
|
|
|
155 |
C |
p. 450-456
|
article
|
| 50 |
Size-dependent stability of stacking fault tetrahedron in coherent twin boundary bicrystal: Comparisons among Al, Ni, Cu and Ag
|
Wu, Lianping
|
|
|
155 |
C |
p. 256-265
|
article
|
| 51 |
Strengthening mechanisms in nanoporous metallic glasses
|
Zhou, Xiaoling
|
|
|
155 |
C |
p. 151-158
|
article
|
| 52 |
Structural and mechanical properties of homogeneous solid-liquid interface of Al modelled with COMB3 potential
|
Yan, R.
|
|
|
155 |
C |
p. 136-143
|
article
|
| 53 |
Structure, electronic and optical properties of bilayer anatase nanoribbons
|
Vorontsov, Alexander V.
|
|
|
155 |
C |
p. 266-281
|
article
|
| 54 |
The effect of crystal orientation on shock loading of single crystal energetic materials
|
Grilli, Nicolò
|
|
|
155 |
C |
p. 235-245
|
article
|
| 55 |
The effect of molecular weight of polymers grafted in two-dimensional filler on crystallization behaviors studied by dynamic Monte Carlo simulations
|
Ming, Yongqiang
|
|
|
155 |
C |
p. 144-150
|
article
|
| 56 |
The effects of subsurface Ov and Tiint of anatase (1 0 1) surface on CO2 conversion: A first-principles study
|
Yin, Wen-Jin
|
|
|
155 |
C |
p. 424-430
|
article
|
| 57 |
Thermal-pressure effects on energy state of metallic glass Cu50Zr50
|
Wang, Mingzi
|
|
|
155 |
C |
p. 493-498
|
article
|
| 58 |
Thermal properties of fcc titanium and aluminum thin films
|
Dolgusheva, E.B.
|
|
|
155 |
C |
p. 55-62
|
article
|
| 59 |
The role of hydrogen bonding in interaction energy at the interface of conductive polymers and modified graphene-based nanosheets: A reactive molecular dynamics study
|
Pishehvarz, Giti
|
|
|
155 |
C |
p. 499-523
|
article
|
| 60 |
Three-dimensional pentagonal silicon: Stability and properties
|
Cheng, Jinqian
|
|
|
155 |
C |
p. 373-377
|
article
|
| 61 |
Two-way design of alloys for advanced ultra supercritical plants based on machine learning
|
Hu, Xiaobing
|
|
|
155 |
C |
p. 331-339
|
article
|
| 62 |
Unusual vortex-like atomic motion observed for viscoelasticity in metallic glass
|
Liu, X.D.
|
|
|
155 |
C |
p. 104-111
|
article
|
| 63 |
Velocity time correlation function of a rouse chain
|
Wong, Chi Pui Jeremy
|
|
|
155 |
C |
p. 320-324
|
article
|
Journal description