Zobrazeno 1 - 10
of 11
pro vyhledávání: '"Michal Jahnatek"'
Autor:
Marco Esters, Corey Oses, David Hicks, Michael J. Mehl, Michal Jahnátek, Mohammad Delower Hossain, Jon-Paul Maria, Donald W. Brenner, Cormac Toher, Stefano Curtarolo
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-11 (2021)
The contribution of vibrations to the stability of high-entropy ceramics is still controversial. Here the authors computationally integrate disorder parameterization, phonon modelling, and thermodynamic characterization to investigate the role of vib
Externí odkaz:
https://doaj.org/article/0f18d94ef8594c62b33c768d2dda03f9
Autor:
Stefano Curtarolo, Wahyu Setyawan, Gus L.W. Hart, Michal Jahnatek, Roman V. Chepulskii, Richard H. Taylor, Shidong Wang, Junkai Xue, Kesong Yang, Ohad Levy, Michael J. Mehl, Harold T. Stokes, Denis O. Demchenko, Dane Morgan
Publikováno v:
Computational Materials Science. 58:218-226
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and nano-particle propert
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b2a986e2ff820a6ee3ae4d226336b8e2
https://doi.org/10.1016/j.commatsci.2012.02.005
https://doi.org/10.1016/j.commatsci.2012.02.005
Publikováno v:
Philosophical Magazine. 91:491-516
Ab initio density-functional calculations have been used to investigate the response of the face-centred cubic (fcc) metals Al and Cu, and of the L12- and D022-type trialuminides Al3(Sc,Ti,V) to uniaxial loading along the [100] and [001] directions.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d8ff1cee0264ee89fcccae67200bc1f8
https://doi.org/10.1080/14786435.2010.523720
https://doi.org/10.1080/14786435.2010.523720
Publikováno v:
Journal of Physics: Condensed Matter. 15:5675-5688
On the basis of ab initio calculations we analysed the electron density distribution in the elementary cell of the compound Al10V. We found covalent bonding between certain atoms. The Al–V bonds of enhanced covalency are linked into –Al–V–Al
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::acc23c822ea1bf8073802fa6efd798df
https://doi.org/10.1088/0953-8984/15/33/302
https://doi.org/10.1088/0953-8984/15/33/302
Autor:
Ryoji Asahi, Petr Lazar, Raimund Podloucky, Naoyuki Nagasako, Michal Jahnatek, Claudia Blaas-Schenner, Markus Stöhr, Jürgen Hafner
Publikováno v:
Physical Review B. 84
We present a first-principles investigation of the structures and the dynamical stability of the austenite and martensite phases of binary Ti${}_{3}$Nb alloys, used as a model system for the superelastic and superplastic gum-metal alloy. For the body
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::96c3066892ac2fd7a68c6688bc60d3c5
https://doi.org/10.1103/physrevb.84.054202
https://doi.org/10.1103/physrevb.84.054202
Autor:
Michal Jahnatek
Publikováno v:
Journal of physics. Condensed matter : an Institute of Physics journal. 20(6)
On the basis of ab initio density-functional calculations we have analyzed the character of the interatomic bonding in the intermetallic compounds Al(3)(Sc,Ti,V) with the D0(22) and L1(2) structures. In all structures we found an enhanced charge dens
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f5467af428a8549f4b561b61d3b790aa
https://pubmed.ncbi.nlm.nih.gov/21693884
https://pubmed.ncbi.nlm.nih.gov/21693884
Publikováno v:
Physical Review B. 81
Ab initio density functional calculations of the response of V, Nb, and Ta to tensile and shear loading have been performed. We find that the behavior of all three metals of the V group under large strains differs considerably from that reported for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f97ddaa9149849be275353efd14c2833
https://doi.org/10.1103/physrevb.81.094108
https://doi.org/10.1103/physrevb.81.094108
Publikováno v:
Physical Review B. 79
Ab initio density-functional calculations have been used to study the response of two face-centered-cubic metals (Al and Cu) to shearing parallel to the close-packed (111) planes along two different directions, $[11\overline{2}]$ and $[\overline{1}10
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0ff13bfc2fa144fea17aa730563e80de
https://doi.org/10.1103/physrevb.79.224103
https://doi.org/10.1103/physrevb.79.224103
Publikováno v:
Physical Review B. 76
Ab initio density-functional calculations have been used to study the response of trialuminides (${\mathrm{Al}}_{3}\mathrm{Sc}$, ${\mathrm{Al}}_{3}\mathrm{Ti}$, and ${\mathrm{Al}}_{3}\mathrm{V}$) with the $L{1}_{2}$ and $D{0}_{22}$ crystal structures
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9ba1de0ec283bee70cf992994285bed7
https://doi.org/10.1103/physrevb.76.014110
https://doi.org/10.1103/physrevb.76.014110
Publikováno v:
Philosophical Magazine
Philosophical Magazine, Taylor & Francis, 2007, 87 (11), pp.1769-1794. ⟨10.1080/14786430601057946⟩
Philosophical Magazine, Taylor & Francis, 2007, 87 (11), pp.1769-1794. ⟨10.1080/14786430601057946⟩
International audience; The tensile anisotropy in the elastic limit of Al3(Sc,Ti,V,Cr) intermetallic compounds in both L12 and D022 crystal structure have been investigated using first-principles density-functional calculations. In both both crystal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2bcf2b209501dc2ac530aa982e3f3f77
https://hal.archives-ouvertes.fr/hal-00513800
https://hal.archives-ouvertes.fr/hal-00513800
