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Erscheinungsdatum	Titel	Autor(en)
2022	Li5Sn, the most lithium-rich binary stannide : a combined experimental and computational study	Stelzer, Robert U.; Ikeda, Yuji; Srinivasan, Prashanth; Lehmann, Tanja S.; Grabowski, Blazej; Niewa, Rainer
2021	Finite-temperature interplay of structural stability, chemical complexity, and elastic properties of bcc multicomponent alloys from ab initio trained machine-learning potentials	Gubaev, Konstantin; Ikeda, Yuji; Tasnádi, Ferenc; Neugebauer, Jörg; Shapeev, Alexander V.; Grabowski, Blazej; Körmann, Fritz
2022	Recent advances in understanding diffusion in muti-principal element systems	Dash, Anuj; Paul, Aloke; Sen, Sandipan; Divinski, Sergiy; Kundin, Julia; Steinbach, Ingo; Grabowski, Blazej; Zhang, Xi
2022	Thermodynamics up to the melting point in a TaVCrW high entropy alloy : systematic ab initio study aided by machine learning potentials	Zhou, Ying; Srinivasan, Prashanth; Körmann, Fritz; Grabowski, Blazej; Smith, Roger; Goddard, Pooja; Duff, Andrew Ian
2022	Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remapping	Dsouza, Raynol; Huber, Liam; Grabowski, Blazej; Neugebauer, Jörg
2022	High-entropy hydrides for fast and reversible hydrogen storage at room temperature : binding-energy engineering via first-principles calculations and experiments	Abbas, Mohammadi; Ikeda, Yuji; Edalati, Parisa; Mito, Masaki; Grabowski, Blazej; Edalati, Kaveh
2022	Entropy of kink pair formation on screw dislocations : an accelerated molecular dynamics study	Zotov, Nikolay; Grabowski, Blazej
2020	Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloys	Ishibashi, Shoji; Ikeda, Yuji; Körmann, Fritz; Grabowski, Blazej; Neugebauer, Jörg
2020	Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: application to Al and magnetic Ni	Zhu, Li-Fang; Körmann, Fritz; Ruban, Andrei V.; Neugebauer, Jörg; Grabowski, Blazej
2021	Ab initio simulations of the surface free energy of TiN(001)	Forslund, Axel; Zhang, Xi; Grabowski, Blazej; Shapeev, Alexander V.; Ruban, Andrei V.