ČERNÝ, Miroslav, Petr ŠESTÁK, Petr ŘEHÁK, Monika VŠIANSKÁ a Mojmír ŠOB. Atomistic approaches to cleavage of interfaces. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. BRISTOL, UK: IOP PUBLISHING LTD, 2019, roč. 27, č. 3, s. 1-20. ISSN 0965-0393. Dostupné z: https://dx.doi.org/10.1088/1361-651X/ab0293. |
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@article{1638216, author = {Černý, Miroslav and Šesták, Petr and Řehák, Petr and Všianská, Monika and Šob, Mojmír}, article_location = {BRISTOL, UK}, article_number = {3}, doi = {http://dx.doi.org/10.1088/1361-651X/ab0293}, keywords = {tensile tests; interfaces; ab initio calculations; cohesion}, language = {eng}, issn = {0965-0393}, journal = {MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING}, title = {Atomistic approaches to cleavage of interfaces}, url = {https://iopscience.iop.org/article/10.1088/1361-651X/ab0293}, volume = {27}, year = {2019} }
TY - JOUR ID - 1638216 AU - Černý, Miroslav - Šesták, Petr - Řehák, Petr - Všianská, Monika - Šob, Mojmír PY - 2019 TI - Atomistic approaches to cleavage of interfaces JF - MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING VL - 27 IS - 3 SP - 1-20 EP - 1-20 PB - IOP PUBLISHING LTD SN - 09650393 KW - tensile tests KW - interfaces KW - ab initio calculations KW - cohesion UR - https://iopscience.iop.org/article/10.1088/1361-651X/ab0293 L2 - https://iopscience.iop.org/article/10.1088/1361-651X/ab0293 N2 - Four different models (corresponding to different loading conditions) of first principles tensile tests are employed to determine cohesion and strength of several interfaces, namely coherent interfaces of two fcc metals (Ni/Ag and Ni/Cu) and symmetrical tilted Sigma 5(210) grain boundary in fcc nickel (clean as well as sulfur-decorated). The purpose of this study is to compare the selected models of tensile tests and to critically discuss their advantages and limitations. Particular attention is paid to differences in their predictions, their ability to identify the weakest link in the studied system and the supercell-size convergence of the computed data. Selection of an appropriate model can be the crucial point in a computer assisted design of advanced materials with interfaces such as multilayered systems. ER -
ČERNÝ, Miroslav, Petr ŠESTÁK, Petr ŘEHÁK, Monika VŠIANSKÁ a Mojmír ŠOB. Atomistic approaches to cleavage of interfaces. \textit{MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING}. BRISTOL, UK: IOP PUBLISHING LTD, 2019, roč.~27, č.~3, s.~1-20. ISSN~0965-0393. Dostupné z: https://dx.doi.org/10.1088/1361-651X/ab0293.
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