Volume 2

npj Computational Materials

Volume 2

1

The ReaxFF reactive force-field: development, applications and future directions

Senftle, Thomas P, Hong, Sungwook, Islam, Md Mahbubul, Kylasa, Sudhir B, Zheng, Yuanxia, Shin, Yun Kyung, Junkermeier, Chad, Engel-Herbert, Roman, Janik, Michael J, Aktulga, Hasan Metin, Verstraelen,

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 5.21 MB

english, 2016

2

Computational understanding of Li-ion batteries

Urban, Alexander, Seo, Dong-Hwa, Ceder, Gerbrand

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 2.03 MB

english, 2016

3

Quasiparticle approach to diffusional atomic scale self-assembly of complex structures: from disorder to complex crystals and double-helix polymers

Lavrskyi, Mykola, Zapolsky, Helena, Khachaturyan, Armen G

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 2.65 MB

english, 2016

4

Amplitudon and phason modes of electrocaloric energy interconversion

Mangeri, John, Pitike, Krishna C, Alpay, S Pamir, Nakhmanson, Serge

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 1.65 MB

english, 2016

5

Hydrogen bonding: a mechanism for tuning electronic and optical properties of hybrid organic–inorganic frameworks

El-Mellouhi, Fedwa, Bentria, El Tayeb, Marzouk, Asma, Rashkeev, Sergey N, Kais, Sabre, Alharbi, Fahhad H

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 2.52 MB

english, 2016

6

Sequential slip transfer of mixed-character dislocations across Σ3 coherent twin boundary in FCC metals: a concurrent atomistic-continuum study

Xu, Shuozhi, Xiong, Liming, Chen, Youping, McDowell, David L

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 2.63 MB

english, 2016

7

First-principles calculations of lattice dynamics and thermal properties of polar solids

Wang, Yi, Shang, Shun-Li, Fang, Huazhi, Liu, Zi-Kui, Chen, Long-Qing

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 1.49 MB

english, 2016

8

Predictive modelling of ferroelectric tunnel junctions

Velev, Julian P, Burton, John D, Zhuravlev, Mikhail Ye, Tsymbal, Evgeny Y

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 3.64 MB

english, 2016

9

Multiple unpinned Dirac points in group-Va single-layers with phosphorene structure

Lu, Yunhao, Zhou, Di, Chang, Guoqing, Guan, Shan, Chen, Weiguang, Jiang, Yinzhu, Jiang, Jianzhong, Wang, Xue-sen, Yang, Shengyuan A, Feng, Yuan Ping, Kawazoe, Yoshiyuki, Lin, Hsin

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 1.30 MB

english, 2016

10

Super square carbon nanotube network: a new promising water desalination membrane

Sun, Ligang, He, Xiaoqiao, Lu, Jian

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 4.63 MB

english, 2016

11

Mechanochemical spinodal decomposition: a phenomenological theory of phase transformations in multi-component, crystalline solids

Rudraraju, Shiva, Van der Ven, Anton, Garikipati, Krishna

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 2.12 MB

english, 2016

12

Atomistic material behavior at extreme pressures

Béland, Laurent Karim, Osetsky, Yuri N, Stoller, Roger E

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 1.12 MB

english, 2016

13

Shift current bulk photovoltaic effect in polar materials—hybrid and oxide perovskites and beyond

Tan, Liang Z, Zheng, Fan, Young, Steve M, Wang, Fenggong, Liu, Shi, Rappe, Andrew M

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 2.18 MB

english, 2016

14

On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective

Yang, Jiong, Xi, Lili, Qiu, Wujie, Wu, Lihua, Shi, Xun, Chen, Lidong, Yang, Jihui, Zhang, Wenqing, Uher, Ctirad, Singh, David J

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 2.61 MB

english, 2016

15

Contribution of point defects and nano-grains to thermal transport behaviours of oxide-based thermoelectrics

Ren, Guang-Kun, Lan, Jin-Le, Ventura, Kyle J, Tan, Xing, Lin, Yuan-Hua, Nan, Ce-Wen

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 2.19 MB

english, 2016

16

A high-throughput technique for determining grain boundary character non-destructively in microstructures with through-thickness grains

Seita, Matteo, Volpi, Marco, Patala, Srikanth, McCue, Ian, Schuh, Christopher A, Diamanti, Maria Vittoria, Erlebacher, Jonah, Demkowicz, Michael J

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 1.66 MB

english, 2016

17

Computational approaches to substrate-based cell motility

Ziebert, Falko, Aranson, Igor S

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 2.97 MB

english, 2016

18

Prediction of pressure-promoted thermal rejuvenation in metallic glasses

Miyazaki, Narumasa, Wakeda, Masato, Wang, Yun-Jiang, Ogata, Shigenobu

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 2.39 MB

english, 2016

19

Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning

Medasani, Bharat, Gamst, Anthony, Ding, Hong, Chen, Wei, Persson, Kristin A, Asta, Mark, Canning, Andrew, Haranczyk, Maciej

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 1.20 MB

english, 2016

20

Faceted interfaces: a key feature to quantitative understanding of transformation morphology

Zhang, Wen-Zheng, Gu, Xin-Fu, Dai, Fu-Zhi

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 10.07 MB

english, 2016

21

Softening of phonon spectra in metallic glasses

Mahjoub, Reza, Hamilton, Nicholas E, Laws, Kevin J, Ferry, Michael

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 1.53 MB

english, 2016

22

Cybermaterials: materials by design and accelerated insertion of materials

Xiong, Wei, Olson, Gregory B

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 4.36 MB

english, 2016

23

Erratum: Computational understanding of Li-ion batteries

Urban, Alexander, Seo, Dong-Hwa, Ceder, Gerbrand

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 224 KB

english, 2016

24

Ab initio prediction of fast non-equilibrium transport of nascent polarons in SrI2: a key to high-performance scintillation

Zhou, Fei, Sadigh, Babak, Erhart, Paul, Åberg, Daniel

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 1.06 MB

english, 2016

25

Recent developments in computational modelling of nucleation in phase transformations

Zhang, Lei, Ren, Weiqing, Samanta, Amit, Du, Qiang

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 2.47 MB

english, 2016

26

Possible ground states and parallel magnetic-field-driven phase transitions of collinear antiferromagnets

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 1.80 MB

english, 2016

27

Charge carrier transition in an ambipolar single-molecule junction: Its mechanical-modulation and reversibility

Shao, Jian, Zhang, Xiaoyue, Chen, Yun, Zheng, Yue

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 1.71 MB

english, 2016

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