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1

The role of ab initio electronic structure calculations in studies of the strength of materials

M. Šob, M. Friák, D. Legut, J. Fiala, V. Vitek

Journal:

Materials Science and Engineering: A

Year:

2004

Language:

english

File:

PDF, 295 KB

english, 2004

2

Revealing the Design Principles of High-Performance Biological Composites Using Ab initio and Multiscale Simulations: The Example of Lobster Cuticle

Svetoslav Nikolov, Michal Petrov, Liverios Lymperakis, Martin Friák, Christoph Sachs, Helge-Otto Fabritius, Dierk Raabe, Jörg Neugebauer

Journal:

Advanced Materials

Year:

2010

Language:

english

File:

PDF, 905 KB

english, 2010

3

Magnetic properties of the CrMnFeCoNi high-entropy alloy

Schneeweiss, Oldřich, Friák, Martin, Dudová, Marie, Holec, David, Šob, Mojmír, Kriegner, Dominik, Holý, Václav, Beran, Přemysl, George, Easo P., Neugebauer, Jörg, Dlouhý, Antonín

Journal:

Physical Review B

Year:

2017

Language:

english

File:

PDF, 3.03 MB

english, 2017

4

Force-to-Stress Conversion Methods in Small Punch Testing Exemplified by Creep Results of Fe-Al Alloy with Chromium and Cerium Additions

Dobeš, F, Dymáček, P, Friák, M

Journal:

IOP Conference Series Materials Science and Engineering

Year:

2018

Language:

english

File:

PDF, 605 KB

english, 2018

5

Determining the Elasticity of Materials Employing Quantum-mechanical Approaches: From the Electronic Ground State to the Limits of Materials Stability

M. Friák, T. Hickel, F. Körmann, A. Udyansky, A. Dick, J. von Pezold, D. Ma, O. Kim, W.A. Counts, M. Šob, T. Gebhardt, D. Music, J. Schneider, D. Raabe, J. Neugebauer

Journal:

steel research international

Year:

2011

Language:

english

File:

PDF, 1.10 MB

english, 2011

6

Ab initio study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals

Zhu, L.-F., Friák, M., Lymperakis, L., Titrian, H., Aydin, U., Janus, A.M., Fabritius, H.-O., Ziegler, A., Nikolov, S., Hemzalová, P., Raabe, D., Neugebauer, J.

Journal:

Journal of the Mechanical Behavior of Biomedical Materials

Year:

2013

Language:

english

File:

PDF, 1.08 MB

english, 2013

7

N allotropes

Hemzalová, P., Friák, M., Šob, M., Ma, D., Udyansky, A., Raabe, D., Neugebauer, J.

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 4.26 MB

english, 2013

8

Ab initio study of point defects in NiTi-based alloys

Holec, David, Friák, Martin, Dlouhý, Antonín, Neugebauer, Jörg

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 559 KB

english, 2014

9

Ab initio study of pressure stabilized NiTi allotropes: Pressure-induced transformations and hysteresis loops

Holec, David, Friák, Martin, Dlouhý, Antonín, Neugebauer, Jörg

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 518 KB

english, 2011

10

Nonlinear elastic effects in phase field crystal and amplitude equations: Comparison to ab initio simulations of bcc metals and graphene

Hüter, Claas, Friák, Martin, Weikamp, Marc, Neugebauer, Jörg, Goldenfeld, Nigel, Svendsen, Bob, Spatschek, Robert

Journal:

Physical Review B

Year:

2016

Language:

english

File:

PDF, 548 KB

english, 2016

11

Functional adaptation of crustacean exoskeletal elements through structural and compositional diversity: a combined experimental and theoretical study

Fabritius, Helge-Otto, Ziegler, Andreas, Friák, Martin, Nikolov, Svetoslav, Huber, Julia, Seidl, Bastian H M, Ruangchai, Sukhum, Alagboso, Francisca I, Karsten, Simone, Lu, Jin, Janus, Anna M, Petrov,

Journal:

Bioinspiration & Biomimetics

Year:

2016

Language:

english

File:

PDF, 9.96 MB

english, 2016

12

DAMASK – The Düsseldorf Advanced Material Simulation Kit for modeling multi-physics crystal plasticity, thermal, and damage phenomena from the single crystal up to the component scale

Roters, F., Diehl, M., Shanthraj, P., Eisenlohr, P., Reuber, C., Wong, S.L., Maiti, T., Ebrahimi, A., Hochrainer, T., Fabritius, H.-O., Nikolov, S., Friák, M., Fujita, N., Grilli, N., Janssens, K.G.F.

Journal:

Computational Materials Science

Year:

2018

Language:

english

File:

PDF, 28.61 MB

english, 2018

13

Effect of high pressure on magnetic properties of CrMnFeCoNi high entropy alloy

Kamarád, J., Friák, M., Kaštil, J., Schneeweiss, O., Šob, M., Dlouhý, A.

Journal:

Journal of Magnetism and Magnetic Materials

Year:

2019

Language:

english

File:

PDF, 553 KB

english, 2019

14

Ab Initio Guided Design of bcc Ternary Mg–Li–X (X = Ca, Al, Si, Zn, Cu) Alloys for Ultra-Lightweight Applications

William Art Counts, Martin Friák, Dierk Raabe, Jörg Neugebauer

Journal:

Advanced Engineering Materials

Year:

2010

Language:

english

File:

PDF, 412 KB

english, 2010

15

Using Ab Initio Calculations in Designing bcc MgLi–X Alloys for Ultra-Lightweight Applications

William Art Counts, Martin Friák, Dierk Raabe, Jörg Neugebauer

Journal:

Advanced Engineering Materials

Year:

2010

Language:

english

File:

PDF, 790 KB

english, 2010

16

ChemInform Abstract: Electronic Structure and Magnetic Properties of Iron by ab initio Calculations. Recent Advances

Mojmir Sob, Martin Friak

Journal:

Year:

2001

File:

PDF, 25 KB

2001

17

Theory-guided bottom-up design of β-titanium alloys as biomaterials based on first principles calculations: Theory and experiments

D. Raabe, B. Sander, M. Friák, D. Ma, J. Neugebauer

Journal:

Acta Materialia

Year:

2007

Language:

english

File:

PDF, 1.97 MB

english, 2007

18

Using ab initio calculations in designing bcc Mg–Li alloys for ultra-lightweight applications

W.A. Counts, M. Friák, D. Raabe, J. Neugebauer

Journal:

Acta Materialia

Year:

2009

Language:

english

File:

PDF, 500 KB

english, 2009

19

Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite

Pavlína Elstnerová, Martin Friák, Helge Otto Fabritius, Liverios Lymperakis, Tilmann Hickel, Michal Petrov, Svetoslav Nikolov, Dierk Raabe, Andreas Ziegler, Sabine Hild, Jörg Neugebauer

Journal:

Acta Biomaterialia

Year:

2010

Language:

english

File:

PDF, 1.42 MB

english, 2010

20

Robustness and optimal use of design principles of arthropod exoskeletons studied by ab initio-based multiscale simulations

S. Nikolov, H. Fabritius, M. Petrov, M. Friák, L. Lymperakis, C. Sachs, D. Raabe, J. Neugebauer

Journal:

Journal of the Mechanical Behavior of Biomedical Materials

Year:

2011

Language:

english

File:

PDF, 2.38 MB

english, 2011

21

A comparison of polycrystalline elastic properties computed by analytic homogenization schemes and FEM

W. A. Counts, M. Friák, C. C. Battaile, D. Raabe, J. Neugebauer

Journal:

physica status solidi (b)

Year:

2008

Language:

english

File:

PDF, 586 KB

english, 2008

22

Error propagation in multiscale approaches to the elasticity of polycrystals

Martin Friák, William Art Counts, Dierk Raabe, Jörg Neugebauer

Journal:

physica status solidi (b)

Year:

2008

Language:

english

File:

PDF, 820 KB

english, 2008

23

Multiscale simulation of polycrystal mechanics of textured β-Ti alloys using ab initio and crystal-based finite element methods

D. Ma, M. Friák, J. Neugebauer, D. Raabe, F. Roters

Journal:

physica status solidi (b)

Year:

2008

Language:

english

File:

PDF, 335 KB

english, 2008

24

Magnetism of Ni3Al and Fe3Al under extreme pressure and shape deformation: an ab initio study

M S̆ob, D Legut, M Friák, J Fiala

Journal:

Journal of Magnetism and Magnetic Materials

Year:

2004

Language:

english

File:

PDF, 366 KB

english, 2004

25

Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications

M. Friák, T. Hickel, B. Grabowski, L. Lymperakis, A. Udyansky, A. Dick, D. Ma, F. Roters, L. -F. Zhu, A. Schlieter, U. Kühn, Z. Ebrahimi, R. A. Lebensohn, D. Holec, J. Eckert, H. Emmerich, D. Raabe, J

Journal:

The European Physical Journal Plus

Year:

2011

Language:

english

File:

PDF, 2.07 MB

english, 2011

26

Atomistic calculations on interfaces: Bridging the length and time scales

L. Lymperakis, M. Friák, J. Neugebauer

Journal:

The European Physical Journal Special Topics

Year:

2009

Language:

english

File:

PDF, 764 KB

english, 2009

27

Trends in the elastic response of binary early transition metal nitrides

Holec, David, Friák, Martin, Neugebauer, Jörg, Mayrhofer, Paul

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 501 KB

english, 2012

28

First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloys

L.-F. Zhu, M. Friák, A. Dick, B. Grabowski, T. Hickel, F. Liot, D. Holec, A. Schlieter, U. Kühn, J. Eckert, Z. Ebrahimi, H. Emmerich, J. Neugebauer

Journal:

Acta Materialia

Year:

2012

Language:

english

File:

PDF, 1.22 MB

english, 2012

29

The relation between ductility and stacking fault energies in Mg and Mg–Y alloys

S. Sandlöbes, M. Friák, S. Zaefferer, A. Dick, S. Yi, D. Letzig, Z. Pei, L.-F. Zhu, J. Neugebauer, D. Raabe

Journal:

Acta Materialia

Year:

2012

Language:

english

File:

PDF, 1.08 MB

english, 2012

30

The effect of structural degrees of freedom on bonding and strength characteristics of molybdenum disilicide

M. Šob, M. Friák

Journal:

Year:

2009

Language:

english

File:

PDF, 486 KB

english, 2009

31

L21-ordered Fe–Al–Ti alloys

Ronny Krein, Martin Friak, Jörg Neugebauer, Martin Palm, Martin Heilmaier

Journal:

Year:

2010

Language:

english

File:

PDF, 1.16 MB

english, 2010

32

Combined ab initio and experimental study of structural and elastic properties of Fe3Al-based ternaries

Martin Friák, Johannes Deges, Ronny Krein, Georg Frommeyer, Jörg Neugebauer

Journal:

Year:

2010

Language:

english

File:

PDF, 620 KB

english, 2010

33

Ab initio study of the anomalous volume-composition dependence in Fe–Al alloys

Martin Friák, Jörg Neugebauer

Journal:

Year:

2010

Language:

english

File:

PDF, 413 KB

english, 2010

34

Anisotropic mechanical behavior of ultrafine eutectic TiFe cast under non-equilibrium conditions

A. Schlieter, U. Kühn, J. Eckert, W. Löser, T. Gemming, M. Friák, J. Neugebauer

Journal:

Year:

2011

Language:

english

File:

PDF, 1.51 MB

english, 2011

35

Phase diagram calculation in CoCr system using Ab initio determined lattice instability of sigma phase

Jana Houserová, Jan V ešál, Martin Friák, Mojmír Šob

Journal:

Year:

2002

Language:

english

File:

PDF, 787 KB

english, 2002

36

Ab initio calculations of lattice stability of sigma-phase and phase diagram in the Cr–Fe system

Jana Houserová, Martin Friák, Mojmı́r Šob, Jan Vřešt’ál

Journal:

Computational Materials Science

Year:

2002

Language:

english

File:

PDF, 132 KB

english, 2002

37

Ab Initio Based conformational study of the crystalline α-chitin

Petrov, Michal, Lymperakis, Liverios, Friák, Martin, Neugebauer, Jörg

Journal:

Year:

2013

Language:

english

File:

PDF, 1.27 MB

english, 2013

38

Ab initio calculations of elastic and magnetic properties of Fe, Co, Ni, and Cr crystals under isotropic deformation

Černý, M., Pokluda, J., Šob, M., Friák, M., Šandera, P.

Journal:

Physical Review B

Year:

2003

Language:

english

File:

PDF, 104 KB

english, 2003

39

Ab initio study of the ideal tensile strength and mechanical stability of transition-metal disilicides

Friák, M., Šob, M., Vitek, V.

Journal:

Physical Review B

Year:

2003

Language:

english

File:

PDF, 222 KB

english, 2003

40

Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al-Ti

von Pezold, Johann, Dick, Alexey, Friák, Martin, Neugebauer, Jörg

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 235 KB

english, 2010

41

Influence of the dislocation core on the glide of the ½〈111〉{110} edge dislocation in bcc-iron: An embedded atom method study

Hafez Haghighat, S.M., von Pezold, J., Race, C.P., Körmann, F., Friák, M., Neugebauer, J., Raabe, D.

Journal:

Computational Materials Science

Year:

2014

Language:

english

File:

PDF, 1.69 MB

english, 2014

42

Ab initio based study of finite-temperature structural, elastic and thermodynamic properties of FeTi

Zhu, L.-F., Friák, M., Udyansky, A., Ma, D., Schlieter, A., Kühn, U., Eckert, J., Neugebauer, J.

Journal:

Year:

2014

Language:

english

File:

PDF, 837 KB

english, 2014

43

Basal and non-basal dislocation slip in Mg–Y

Sandlöbes, Stefanie, Friák, Martin, Neugebauer, Jörg, Raabe, Dierk

Journal:

Materials Science and Engineering: A

Year:

2013

Language:

english

File:

PDF, 2.12 MB

english, 2013

44

Ductility improvement of Mg alloys by solid solution: Ab initio modeling, synthesis and mechanical properties

Sandlöbes, S., Pei, Z., Friák, M., Zhu, L.-F., Wang, F., Zaefferer, S., Raabe, D., Neugebauer, J.

Journal:

Acta Materialia

Year:

2014

Language:

english

File:

PDF, 4.66 MB

english, 2014

45

Ab initio study of the bcc-hcp transformation in iron

Friák, M., Šob, M.

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 374 KB

english, 2008

46

Ab initio study of the half-metal to metal transition in strained magnetite

Friák, Martin, Schindlmayr, Arno, Scheffler, Matthias

Journal:

New Journal of Physics

Year:

2007

Language:

english

File:

PDF, 439 KB

english, 2007

47

Ab initio calculation of tensile strength in iron

Friák, M., Šob‖, M., Vitek, V.

Journal:

Philosophical Magazine

Year:

2003

Language:

english

File:

PDF, 156 KB

english, 2003

48

The Relation between Shear Banding, Microstructure and Mechanical Properties in Mg and Mg-Y Alloys

Sandlöbes, Stefanie, Schestakow, Igor, Yi, Sang Bong, Zaefferer, Stefan, Chen, Jing Qui, Friák, Martin, Neugebauer, Jörg, Raabe, Dierk

Journal:

Materials Science Forum

Year:

2011

Language:

english

File:

PDF, 1006 KB

english, 2011

49

Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers

Friák, M., Šob, M., Vitek, V.

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 86 KB

english, 2001

50

Šob, Legut, and Friák Reply:

Šob, Mojmír, Legut, Dominik, Friák, Martin

Journal:

Physical Review Letters

Year:

2009

Language:

english

File:

PDF, 44 KB

english, 2009