Computational prediction and characterization of two-dimensional pentagonal arsenopyrite FeAsS (Englisch)
- Neue Suche nach: Liu, Lei
- Neue Suche nach: Zhuang, Houlong L.
- Neue Suche nach: Liu, Lei
- Neue Suche nach: Zhuang, Houlong L.
In:
Computational Materials Science
;
166
;
105-110
;
2019
-
ISSN:
- Aufsatz (Zeitschrift) / Elektronische Ressource
-
Titel:Computational prediction and characterization of two-dimensional pentagonal arsenopyrite FeAsS
-
Beteiligte:Liu, Lei ( Autor:in ) / Zhuang, Houlong L. ( Autor:in )
-
Erschienen in:Computational Materials Science ; 166 ; 105-110
-
Verlag:
- Neue Suche nach: Elsevier B.V.
-
Erscheinungsdatum:22.04.2019
-
Format / Umfang:6 pages
-
ISSN:
-
DOI:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Elektronische Ressource
-
Sprache:Englisch
-
Schlagwörter:
-
Datenquelle:
Inhaltsverzeichnis – Band 166
Zeige alle Jahrgänge und Ausgaben
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
- 1
-
Coupling point defects and potential energy surface explorationMcGuigan, Brian C. / Johnson, Harley T. / Pochet, Pascal et al. | 2019
- 9
-
Stochastic percolation model for the effect of nanotube agglomeration on the conductivity and piezoresistivity of hybrid nanocompositesGbaguidi, Audrey / Namilae, Sirish / Kim, Daewon et al. | 2019
- 20
-
Pressure effects on local atomic structure of Ni15Co15Al70 metallic glassesKbirou, M. / Hasnaoui, A. / Saadouni, K. / Badawi, M. / Mazroui, M. et al. | 2019
- 30
-
Uncertainty and sensitivity analysis of mechanical and thermal properties computed through Embedded Atom Method potentialDhaliwal, Gurjot / Nair, Prasanth B. / Singh, Chandra Veer et al. | 2019
- 42
-
Topological transitions: A topological random walk or pure geometric necessity?Zöllner, D. / Rios, P.R. / Zlotnikov, I. et al. | 2019
- 57
-
In-depth characterization of icosahedral ordering in liquid copperWinczewski, Szymon / Dziedzic, Jacek / Rybicki, Jarosław et al. | 2019
- 75
-
Ab initio study of diffusion of hydrogen, silver and lithium in PbS and Ag2SOliveira, Ricardo R. / Tenorio, Bruno N.C. / Rocha, Alexandre B. et al. | 2019
- 82
-
Atomistic investigation of the effects of symmetric tilt grain boundary structures on irradiation response of the α-Fe containing carbon in solutionZamzamian, Seyed Mehrdad / Feghhi, Seyed Amirhossein / Samadfam, Mohammad / Darvishzadeh, Maryam et al. | 2019
- 96
-
An alternative approach to model mechanical stress effects on magnetic hysteresis in electrical steels using complex permeabilityBaghel, A.P.S. / Sai Ram, B. / Daniel, L. / Kulkarni, S.V. / Krebs, G. / Blumenfeld, J.B. / Santandrea, L. et al. | 2019
- 105
-
Computational prediction and characterization of two-dimensional pentagonal arsenopyrite FeAsSLiu, Lei / Zhuang, Houlong L. et al. | 2019
- 111
-
Accurate representation of the distributions of the 3D Poisson-Voronoi typical cell geometrical featuresVittorietti, Martina / Kok, Piet J.J. / Sietsma, Jilt / Jongbloed, Geurt et al. | 2019
- 119
-
Machine learning for hierarchical prediction of elastic properties in Fe-Cr-Al systemWang, Ruirui / Zeng, Shuming / Wang, Xinming / Ni, Jun et al. | 2019
- 124
-
Computer simulation of thermodynamic factors in Ni-Al and Cu-Ag liquid alloysBelova, Irina V. / Ahmed, Tanvir / Sarder, Ujjal / Yi Wang, William / Kozubski, Rafal / Liu, Zi-Kui / Holland-Moritz, Dirk / Meyer, Andreas / Murch, Graeme E. et al. | 2019
- 136
-
Insights into the atomistic behavior in diamond chemical mechanical polishing with OH environment using ReaxFF molecular dynamics simulationShi, Zhuoying / Jin, Zhuji / Guo, Xiaoguang / Yuan, Song / Guo, Jiang et al. | 2019
- 143
-
A comparison of methods for the calculation of interface curvature in two-dimensional cellular automata solidification modelsReuther, Klemens / Rettenmayr, Markus et al. | 2019
- 150
-
Introducing a method of constructing realistic closed cell nano-porous iron crystals and MD simulations to investigate the influence of the system size on the stability and the mechanical propertiesHummel, M. / Böhm, C. / Verestek, W. / Schmauder, S. et al. | 2019
- 155
-
Application of materials informatics on crystalline materials for two-body terms approximationNguyen, Van-Doan / Pham, Tien-Lam / Dam, Hieu-Chi et al. | 2019
- 162
-
Theoretical design of high-mobility bithiophene imide (BTI) derivative polymeric semiconductorsSütay, Berkay / Onaran, Gulsah / Yildirim, Erol / Yurtsever, Mine et al. | 2019
- 170
-
The effect of the particle surface and binder properties on the response of polymer bonded explosives at low impact velocitiesDandekar, Akshay / Roberts, Zane A. / Paulson, Shane / Chen, Weinong / Son, Steven F. / Koslowski, Marisol et al. | 2019
- 179
-
Li-doped and functionalized metal-organic framework-519 for enhancing hydrogen storage: A computational studyXia, Liangzhi / Bo, Ziyi / Liu, Qing / Zhang, Xiao / Pei, Yuqi et al. | 2019
- 187
-
Vacancy effect on the generalized stacking fault energy of alloyed γ-Ni system: A first-principles studyHu, Peng / Zhao, Wenyue / Sun, Zhimei et al. | 2019
- 193
-
Molecular dynamics study of primary radiation damage in PuO2 and (U0.5Pu0.5)O2Rahman, M.J. / Szpunar, B. / Szpunar, J.A. et al. | 2019
- 200
-
Towards better efficiency of interatomic linear machine learning potentialsGoryaeva, Alexandra M. / Maillet, Jean-Bernard / Marinica, Mihai-Cosmin et al. | 2019
- 210
-
A cellular automaton model integrated with CALPHAD-based thermodynamic calculations for ferrite-austenite phase transformations in multicomponent alloysAn, Dong / Chen, Shuanglin / Sun, Dongke / Pan, Shiyan / Krakauer, Bruce W. / Zhu, Mingfang et al. | 2019
- 221
-
Effect of the Zener-Hollomon parameter on the dynamic recrystallization kinetics of Mg–Zn–Zr–Yb magnesium alloyLi, Lu / Wang, Yu / Li, Hao / Jiang, Wei / Wang, Tao / Zhang, Cun-Cai / Wang, Fang / Garmestani, Hamid et al. | 2019
- 230
-
The smectic phase in semiflexible polymer materials: A large scale molecular dynamics studyMilchev, Andrey / Nikoubashman, Arash / Binder, Kurt et al. | 2019
- 240
-
Synergistic approach to quantifying information on a crack-based network in loess/water material composites using deep learning and network scienceHwang, Heesu / Oh, Jiwon / Lee, Keon-Hee / Cha, Jung-Hwan / Choi, Eunsoo / Yoon, Young / Hwang, Jin-Ha et al. | 2019
- 251
-
Methodology of an application of the steepest-entropy-ascent quantum thermodynamic framework to physical phenomena in materials scienceYamada, Ryo / von Spakovsky, Michael R. / Reynolds, William T. Jr. et al. | 2019
- 265
-
An efficient strategy for large scale 3D simulation of heterogeneous materials to predict effective thermal conductivityLiu, Xiaodong / Réthoré, Julien / Baietto, Marie-Christine / Sainsot, Philippe / Lubrecht, Antonius Adrianus et al. | 2019
- 276
-
Controlling the absorption strength in bidirectional terahertz metamaterial absorbers with patterned grapheneVan Huynh, Tran / Tung, Bui Son / Khuyen, Bui Xuan / Ngo, Son Tung / Lam, Vu Dinh / Tung, Nguyen Thanh et al. | 2019
- 282
-
Discontinuous model combined with an atomic mechanism simulates the precipitated η′ phase effect in intergranular cracking of 7-series aluminum alloysJi, Yucheng / Dong, Chaofang / Wei, Xin / Wang, Shen / Chen, Zhanghua / Li, Xiaogang et al. | 2019
- 293
-
Electrolytic molecule in-pore structure and capacitance of supercapacitors with nanoporous carbon electrodes: A coarse-grained molecular dynamics studyYang, Po-Yu / Ju, Shin-Pon / Hsieh, Hua-Sheng / Lin, Jenn-Sen / Hsieh, Jin-Yuan et al. | 2019
- 303
-
Novel high/ultrahigh pressure structures of TiO2 with low band gapsBedghiou, D. / Reguig, F. Hamza / Boumaza, A. et al. | 2019
- 311
-
Thermodynamic analysis and atomistic modeling of subsurface cavitation in photomechanical spallationShugaev, Maxim V. / Zhigilei, Leonid V. et al. | 2019
- 318
-
Rejuvenation saturation upon cyclic elastic loading in metallic glassLi, Shuo / Huang, Ping / Wang, Fei et al. | 2019
- 326
-
Foreword to the Rising Stars virtual special issue of Computational Materials ScienceSinnott, Susan B. et al. | 2019
- ii
-
Editorial Board| 2019