Volume 162

Computational Materials Science

Volume 162

1

Molecular dynamics simulations on the effect of energy deposition rate on the electrical explosion of metal nanowires

Lv, Fangwei, Liu, Pingan, Qi, Hui, Liu, Junpeng

Journal:

Computational Materials Science

Année:

2019

Fichier:

PDF, 3.33 MB

2019

2

Adsorption and migration of selenium atoms on a hydrogen-terminated diamond (0 0 1) surface: A first-principles study

Liu, Xuejie, Wu, Yanzhao, Sun, Haifeng, Sun, Shiyang, Ren, Yuan, Tan, Xin, Jia, Huiling

Journal:

Computational Materials Science

Année:

2019

Fichier:

PDF, 4.98 MB

2019

3

Electronic and mechanic properties of a new cubic boron nitride

Mei, Hua Yue, Cai, Xing Hong, Tang, Mei, Hui, Qun, Song, Qunliang, Wang, Min

Journal:

Computational Materials Science

Année:

2019

Fichier:

PDF, 1.44 MB

2019

4

Effect of stacking fault and amorphous boundary on plastic deformation mechanism of dual-phase nanostructure Mg alloys

Song, H.Y., Wang, J.Y., An, M.R., Xiao, M.X., Li, Y.L.

Journal:

Computational Materials Science

Année:

2019

Fichier:

PDF, 2.79 MB

2019

5

Precipitation of L12-phase nano-particles in dilute Al-Er-Zr alloys from the first-principles

Zhang, Chaomin, Yin, Dengfeng, Jiang, Yong, Wang, Yiren

Journal:

Computational Materials Science

Année:

2019

Fichier:

PDF, 1.40 MB

2019

6

Prediction, and physic-chemical properties of (TiO2) n = 15–20 clusters and their possible catalytic application: A DFT study

Hernández, A. Bautista, Hernández, W. Ibarra, Cid, A.A. Peláez, García, J.H. Camacho, Villanueva, M. Salazar

Journal:

Computational Materials Science

Année:

2019

Fichier:

PDF, 1.75 MB

2019

7

Molecular dynamics simulations of friction forces between silica nanospheres

Sun, Weifu, Mai, Yiu-Wing

Journal:

Computational Materials Science

Année:

2019

Fichier:

PDF, 2.63 MB

2019

8

Learning to fail: Predicting fracture evolution in brittle material models using recurrent graph convolutional neural networks

Schwarzer, Max, Rogan, Bryce, Ruan, Yadong, Song, Zhengming, Lee, Diana Y., Percus, Allon G., Chau, Viet T., Moore, Bryan A., Rougier, Esteban, Viswanathan, Hari S., Srinivasan, Gowri

Journal:

Computational Materials Science

Année:

2019

Fichier:

PDF, 4.92 MB

2019

9

Are vinyl coupled furan derivatives better than vinyl coupled thiophene derivatives for optoelectronic applications? – Answers from DFT/TDDFT calculations

Gajalakshmi, Duraikannu, Boobalan, Maria Susai, Vijay Solomon, Rajadurai, Tamilmani, Venkatachalam

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 1.84 MB

english, 2019

10

A parametric study of morphology selection in equiaxed dendritic solidification

Kim, Geunwoo, Takaki, Tomohiro, Shibuta, Yasushi, Sakane, Shinji, Matsuura, Kiyotaka, Ohno, Munekazu

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 1.10 MB

english, 2019

11

Exploring high-pressure iron boride compounds: Structural electronics and mechanical properties

Harran, Ismail, Chen, Yuanzheng, Wang, Hongyan, Ni, Yuxiang, Ali, Mohanad M.E.

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 1.47 MB

english, 2019

12

Molecular dynamics simulations on the effect of energy deposition rate on the electrical explosion of metal nanowires

Lv, Fangwei, Liu, Pingan, Qi, Hui, Liu, Junpeng

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 3.33 MB

english, 2019

13

Adsorption and migration of selenium atoms on a hydrogen-terminated diamond (0 0 1) surface: A first-principles study

Liu, Xuejie, Wu, Yanzhao, Sun, Haifeng, Sun, Shiyang, Ren, Yuan, Tan, Xin, Jia, Huiling

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 4.98 MB

english, 2019

14

Electronic and mechanic properties of a new cubic boron nitride

Mei, Hua Yue, Cai, Xing Hong, Tang, Mei, Hui, Qun, Song, Qunliang, Wang, Min

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 1.44 MB

english, 2019

15

Effect of stacking fault and amorphous boundary on plastic deformation mechanism of dual-phase nanostructure Mg alloys

Song, H.Y., Wang, J.Y., An, M.R., Xiao, M.X., Li, Y.L.

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 2.79 MB

english, 2019

16

Effect of the heteroatom-separation on the electron transport behavior of heteroacene-junctions

Zhang, Liuyue, Chen, Zhidong, He, Yuanyuan, Durkan, Colm, Wang, Nan, Zhao, Jianwei, Cheng, Na

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 2.81 MB

english, 2019

17

Molecular dynamics simulation on the buckling of single-layer MoS2 sheet with defects under uniaxial compression

Li, Yao, Chen, Peijian, Zhang, Cun, Peng, Juan, Gao, Feng, Liu, Hao

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 7.26 MB

english, 2019

18

Precipitation of L12-phase nano-particles in dilute Al-Er-Zr alloys from the first-principles

Zhang, Chaomin, Yin, Dengfeng, Jiang, Yong, Wang, Yiren

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 1.40 MB

english, 2019

19

Prediction, and physic-chemical properties of (TiO2) n = 15–20 clusters and their possible catalytic application: A DFT study

Hernández, A. Bautista, Hernández, W. Ibarra, Cid, A.A. Peláez, García, J.H. Camacho, Villanueva, M. Salazar

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 1.75 MB

english, 2019

20

Temperature and crystal orientation dependence of dislocation slip and twin nucleation in bilayer Ni/Ni3Al interface

Yu, Jingui, Dong, Chao, Zhang, Qiaoxin, Li, Ben, Liu, Rong

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 4.65 MB

english, 2019

21

Spall damage in single crystal Al with helium bubbles under decaying shock loading via molecular dynamics study

Zhou, Ting-Ting, He, An-Min, Wang, Pei, Shao, Jian-Li

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 4.12 MB

english, 2019

22

The inherent behavior of graphene flakes in water: A molecular dynamics study

Solanky, Priyanka, Sharma, Vidushi, Ghatak, Kamalika, Kashyap, Jatin, Datta, Dibakar

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 4.88 MB

english, 2019

23

Fracture resistance of textured polycrystalline Zr: A simulation study

Bertolino, G., Ruda, M., Farkas, D.

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 5.09 MB

english, 2019

24

Effects of electron-phonon coupling and electronic thermal conductivity in high energy molecular dynamics simulations of irradiation cascades in nickel

Zarkadoula, Eva, Samolyuk, German, Weber, William J.

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 1.04 MB

english, 2019

25

Understanding the role of general interfaces in the overall behavior of composites and size effects

Firooz, Soheil, Javili, Ali

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 2.70 MB

english, 2019

26

Understanding grain boundaries – The role of crystallography, structural descriptors and machine learning

Patala, Srikanth

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 2.38 MB

english, 2019

27

Effects of transmutation elements in tungsten

Zhao, Qiang, Zhang, Zheng, Huang, Mei, Ouyang, Xiaoping

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 449 KB

english, 2019

28

Atomistic simulations of energies for arbitrary grain boundaries. Part II: Statistical analysis of energies for tilt and twist grain boundaries

Yang, Liang, Lai, Chunming, Li, Saiyi

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 1.57 MB

english, 2019

29

Pressure-induced phase transformations in Fe-C: Molecular dynamics approach

Luu, Hoang-Thien, Gunkelmann, Nina

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 4.17 MB

english, 2019

30

Numerical microstructure prediction by a coupled finite element cellular automaton model for selective electron beam melting

Koepf, J.A., Soldner, D., Ramsperger, M., Mergheim, J., Markl, M., Körner, C.

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 10.12 MB

english, 2019

31

Corrigendum to: “Comparison of performance of van der Waals-corrected exchange-correlation functionals for interlayer interaction in graphene and hexagonal boron nitride” [Computational Materials Science 128 (2017) 45–58]

Lebedeva, Irina V., Lebedev, Alexander V., Popov, Andrey M., Knizhnik, Andrey A.

Journal:

Computational Materials Science

Année:

2019

Fichier:

PDF, 276 KB

2019

32

Editorial Board

Journal:

Computational Materials Science

Année:

2019

Fichier:

PDF, 50 KB

2019