Works matching IS 20573960 AND DT 2017 AND VI 3 AND IP 1

Results: 54

Chemomechanical modeling of lithiation-induced failure in high-volume-change electrode materials for lithium ion batteries.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0009-z

By:

Zhang, Sulin

Publication type:

Article

Niobium pentoxide: a promising surface-enhanced Raman scattering active semiconductor substrate.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0008-0

By:

Shan, Yufeng;
Zheng, Zhihui;
Liu, Jianjun;
Yang, Yong;
Li, Zhiyuan;
Huang, Zhengren;
Jiang, Dongliang

Publication type:

Article

Computational modeling sheds light on structural evolution in metallic glasses and supercooled liquids.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0007-1

By:

Ding, Jun;
Ma, En

Publication type:

Article

Comparison of dissimilarity measures for cluster analysis of X-ray diffraction data from combinatorial libraries.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0006-2

By:

Iwasaki, Yuma;
Kusne, A. Gilad;
Takeuchi, Ichiro

Publication type:

Article

Machine learning in materials informatics: recent applications and prospects.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0056-5

By:

Ramprasad, Rampi;
Batra, Rohit;
Pilania, Ghanshyam;
Mannodi-Kanakkithodi, Arun;
Kim, Chiho

Publication type:

Article

Virtual screening of inorganic materials synthesis parameters with deep learning.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0055-6

By:

Kim, Edward;
Huang, Kevin;
Jegelka, Stefanie;
Olivetti, Elsa

Publication type:

Article

Publisher Correction: First-principles calculation of intrinsic defect chemistry and self-doping in PbTe.

Published in:

2017

By:

Goyal, Anuj;
Gorai, Prashun;
Toberer, Eric S.;
Stevanović, Vladan

Publication type:

Correction Notice

First-principles screening of structural properties of intermetallic compounds on martensitic transformation.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0053-8

By:

Lee, Joohwi;
Ikeda, Yuji;
Tanaka, Isao

Publication type:

Article

Rethinking phonons: The issue of disorder.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0052-9

By:

Seyf, Hamid Reza;
Yates, Luke;
Bougher, Thomas L.;
Graham, Samuel;
Cola, Baratunde A.;
Detchprohm, Theeradetch;
Ji, Mi-Hee;
Kim, Jeomoh;
Dupuis, Russell;
Lv, Wei;
Henry, Asegun

Publication type:

Article

Author Correction: Chemically intuited, large-scale screening of MOFs by machine learning techniques.

Published in:

2017

By:

Borboudakis, Giorgos;
Stergiannakos, Taxiarchis;
Frysali, Maria;
Klontzas, Emmanuel;
Tsamardinos, Ioannis;
Froudakis, George E.

Publication type:

Correction Notice

Theory, simulations and the design of functionalized nanoparticles for biomedical applications: A Soft Matter Perspective.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0050-y

By:

Angioletti-Uberti, Stefano

Publication type:

Article

First-principles prediction of high-entropy-alloy stability.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0049-4

By:

Feng, Rui;
Liaw, Peter K.;
Gao, Michael C.;
Widom, Michael

Publication type:

Article

Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0048-5

By:

Ghiringhelli, Luca M.;
Carbogno, Christian;
Levchenko, Sergey;
Mohamed, Fawzi;
Huhs, Georg;
Lüders, Martin;
Oliveira, Micael;
Scheffler, Matthias

Publication type:

Article

First-principles calculation of intrinsic defect chemistry and self-doping in PbTe.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0047-6

By:

Goyal, Anuj;
Gorai, Prashun;
Toberer, Eric S.;
Stevanović, Vladan

Publication type:

Article

An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0046-7

By:

Plata, Jose J.;
Nath, Pinku;
Usanmaz, Demet;
Carrete, Jesús;
Toher, Cormac;
de Jong, Maarten;
Asta, Mark;
Fornari, Marco;
Nardelli, Marco Buongiorno;
Curtarolo, Stefano

Publication type:

Article

Chemically intuited, large-scale screening of MOFs by machine learning techniques.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0045-8

By:

Borboudakis, Giorgos;
Stergiannakos, Taxiarchis;
Frysali, Maria;
Klontzas, Emmanuel;
Tsamardinos, Ioannis;
Froudakis, George E.

Publication type:

Article

Chemically induced large-gap quantum anomalous Hall insulator states in III-Bi honeycombs.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0044-9

By:

Crisostomo, Christian P.;
Huang, Zhi-Quan;
Hsu, Chia-Hsiu;
Chuang, Feng-Chuan;
Lin, Hsin;
Bansil, Arun

Publication type:

Article

Voltage-driven charge-mediated fast 180 degree magnetization switching in nanoheterostructure at room temperature.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0043-x

By:

Yi, Min;
Zhang, Hongbin;
Xu, Bai-Xiang

Publication type:

Article

A universal strategy for the creation of machine learning-based atomistic force fields.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0042-y

By:

Huan, Tran Doan;
Batra, Rohit;
Chapman, James;
Krishnan, Sridevi;
Chen, Lihua;
Ramprasad, Rampi

Publication type:

Article

Metallic and highly conducting two-dimensional atomic arrays of sulfur enabled by molybdenum disulfide nanotemplate.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0041-z

By:

Zhu, Shuze;
Geng, Xiumei;
Han, Yang;
Benamara, Mourad;
Chen, Liao;
Li, Jingxiao;
Bilgin, Ismail;
Zhu, Hongli

Publication type:

Article

The origin of uniaxial negative thermal expansion in layered perovskites.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0040-0

By:

Ablitt, Chris;
Craddock, Sarah;
Senn, Mark S.;
Mostofi, Arash A.;
Bristowe, Nicholas C.

Publication type:

Article

Ferroic glasses.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0039-6

By:

Ji, Yuanchao;
Wang, Dong;
Wang, Yu;
Zhou, Yumei;
Xue, Dezhen;
Otsuka, Kazuhiro;
Wang, Yunzhi;
Ren, Xiaobing

Publication type:

Article

Learning surface molecular structures via machine vision.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0038-7

By:

Ziatdinov, Maxim;
Maksov, Artem;
Kalinin, Sergei V.

Publication type:

Article

Phonon broadening in high entropy alloys.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0037-8

By:

Körmann, Fritz;
Ikeda, Yuji;
Grabowski, Blazej;
Sluiter, Marcel H. F.

Publication type:

Article

Inhomogeneous strain-induced half-metallicity in bent zigzag graphene nanoribbons.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0036-9

By:

Zhang, Dong-Bo;
Wei, Su-Huai

Publication type:

Article

Revealing and exploiting hierarchical material structure through complex atomic networks.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0035-x

By:

Ahnert, Sebastian E.;
Grant, William P.;
Pickard, Chris J.

Publication type:

Article

Atomic-scale structural signature of dynamic heterogeneities in metallic liquids.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0034-y

By:

Pasturel, Alain;
Jakse, Noel

Publication type:

Article

Dynamics of antipolar distortions.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0033-z

By:

Patel, Kinnary;
Prosandeev, Sergey;
Bellaiche, Laurent

Publication type:

Article

Construction of ground-state preserving sparse lattice models for predictive materials simulations.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0032-0

By:

Huang, Wenxuan;
Urban, Alexander;
Rong, Ziqin;
Ding, Zhiwei;
Luo, Chuan;
Ceder, Gerbrand

Publication type:

Article

Hydrogen embrittlement of grain boundaries in nickel: an atomistic study.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0031-1

By:

Huang, Shan;
Chen, Dengke;
Song, Jun;
McDowell, David L.;
Zhu, Ting

Publication type:

Article

Dislocations interaction induced structural instability in intermetallic Al2Cu.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0030-2

By:

Zhou, Qing;
Wang, Jian;
Misra, Amit;
Huang, Ping;
Wang, Fei;
Xu, Kewei

Publication type:

Article

Ultra-large-scale phase-field simulation study of ideal grain growth.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0029-8

By:

Miyoshi, Eisuke;
Takaki, Tomohiro;
Ohno, Munekazu;
Shibuta, Yasushi;
Sakane, Shinji;
Shimokawabe, Takashi;
Aoki, Takayuki

Publication type:

Article

Data analytics using canonical correlation analysis and Monte Carlo simulation.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0028-9

By:

Rickman, Jeffrey M.;
Wang, Yan;
Rollett, Anthony D.;
Harmer, Martin P.;
Compson, Charles

Publication type:

Article

Discovering the building blocks of atomic systems using machine learning: application to grain boundaries.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0027-x

By:

Rosenbrock, Conrad W.;
Homer, Eric R.;
Csányi, Gábor;
Hart, Gus L. W.

Publication type:

Article

Empirical interatomic potentials optimized for phonon properties.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0026-y

By:

Rohskopf, Andrew;
Seyf, Hamid R.;
Gordiz, Kiarash;
Tadano, Terumasa;
Henry, Asegun

Publication type:

Article

In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0025-z

By:

Kar, Supratik;
Roy, Juganta K.;
Leszczynski, Jerzy

Publication type:

Article

Atomic and electronic basis for the serrations of refractory high-entropy alloys.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0024-0

By:

Wang, William Yi;
Shang, Shun Li;
Wang, Yi;
Han, Fengbo;
Darling, Kristopher A.;
Wu, Yidong;
Xie, Xie;
Senkov, Oleg N.;
Li, Jinshan;
Hui, Xi Dong;
Dahmen, Karin A.;
Liaw, Peter K.;
Kecskes, Laszlo J.;
Liu, Zi-Kui

Publication type:

Article

Continuum understanding of twin formation near grain boundaries of FCC metals with low stacking fault energy.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0023-1

By:

Jung, Jaimyun;
Yoon, Jae Ik;
Kim, Jung Gi;
Latypov, Marat I.;
Kim, Jin You;
Kim, Hyoung Seop

Publication type:

Article

Effect of nonlinear and noncollinear transformation strain pathways in phase-field modeling of nucleation and growth during martensite transformation.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0022-2

By:

Zhao, Pengyang;
Shen, Chen;
Li, Ju;
Wang, Yunzhi

Publication type:

Article

Thermodynamic potential and phase diagram for multiferroic bismuth ferrite (BiFeO3).

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0021-3

By:

Karpinsky, Dmitry V.;
Eliseev, Eugene A.;
Xue, Fei;
Silibin, Maxim V.;
Franz, Alexandra;
Glinchuk, Maya D.;
Troyanchuk, Igor O.;
Gavrilov, Sergey A.;
Gopalan, Venkatraman;
Chen, Long-Qing;
Morozovska, Anna N.

Publication type:

Article

Understanding and designing magnetoelectric heterostructures guided by computation: progresses, remaining questions, and perspectives.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0020-4

By:

Hu, Jia-Mian;
Duan, Chun-Gang;
Nan, Ce-Wen;
Chen, Long-Qing

Publication type:

Article

Facile measurement of single-crystal elastic constants from polycrystalline samples.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0019-x

By:

Du, Xinpeng;
Zhao, Ji-Cheng

Publication type:

Article

A review: applications of the phase field method in predicting microstructure and property evolution of irradiated nuclear materials.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0018-y

By:

Li, Yulan;
Hu, Shenyang;
Sun, Xin;
Stan, Marius

Publication type:

Article

A high-throughput framework for determining adsorption energies on solid surfaces.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0017-z

By:

Montoya, Joseph H.;
Persson, Kristin A.

Publication type:

Article

A three-dimensional polyhedral unit model for grain boundary structure in fcc metals.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0016-0

By:

Banadaki, Arash Dehghan;
Patala, Srikanth

Publication type:

Article

A phase field model for snow crystal growth in three dimensions.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0015-1

By:

Demange, Gilles;
Zapolsky, Helena;
Patte, Renaud;
Brunel, Marc

Publication type:

Article

Computationally predicted energies and properties of defects in GaN.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0014-2

By:

Lyons, John L.;
Van de Walle, Chris G.

Publication type:

Article

Effective mass and Fermi surface complexity factor from ab initio band structure calculations.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0013-3

By:

Gibbs, Zachary M.;
Ricci, Francesco;
Li, Guodong;
Zhu, Hong;
Persson, Kristin;
Ceder, Gerbrand;
Hautier, Geoffroy;
Jain, Anubhav;
Snyder, G. Jeffrey

Publication type:

Article

Mechanical properties of Fe-rich Si alloy from Hamiltonian.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0012-4

By:

Mohri, Tetsuo;
Chen, Ying;
Kohyama, Masanori;
Ogata, Shigenobu;
Saengdeejing, Arkapol;
Bhattacharya, Somesh Kumar;
Wakeda, Masato;
Shinzato, Shuhei;
Kimizuka, Hajime

Publication type:

Article

Wide-range ideal 2D Rashba electron gas with large spin splitting in Bi2Se3/MoTe2 heterostructure.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0011-5

By:

Wang, Te-Hsien;
Jeng, Horng-Tay

Publication type:

Article