Simple and accurate model of fracture toughness of solids

Fracture toughness K I C plays an important role in materials design. Along with numerous experimental methods to measure the fracture toughness of materials, its understanding and theoretical prediction are very important. However, theoretical prediction of fracture toughness is challenging. By investigating the correlation between fracture toughness and the elastic properties of materials, we have constructed a fracture toughness model for covalent and ionic crystals. Furthermore, by introducing an enhancement factor, which is determined by the density of states at the Fermi level and atomic electronegativities, we have constructed a universal model of fracture toughness for covalent and ionic crystals, metals, and intermetallics. The predicted fracture toughnesses are in good agreement with experimental values for a series of materials. All the ingredients of the proposed model of fracture toughness can be obtained from first-principles calculations or from experiments, which makes it suitable for practical applications.Fracture toughness K I C plays an important role in materials design. Along with numerous experimental methods to measure the fracture toughness of materials, its understanding and theoretical prediction are very important. However, theoretical prediction of fracture toughness is challenging. By investigating the correlation between fracture toughness and the elastic properties of materials, we have constructed a fracture toughness model for covalent and ionic crystals. Furthermore, by introducing an enhancement factor, which is determined by the density of states at the Fermi level and atomic electronegativities, we have constructed a universal model of fracture toughness for covalent and ionic crystals, metals, and intermetallics. The predicted fracture toughnesses are in good agreement with experimental values for a series of materials. All the ingredients of the proposed model of fracture toughness can be obtained from first-principles calculations or from experiments, which makes it suitable for ...

[1]  David M. Teter,et al.  Computational Alchemy: The Search for New Superhard Materials , 1998 .

[2]  Carsten,et al.  SCR , 2020, Catalysis from A to Z.

[3]  N. G. Szwacki.  The structure and hardness of the highest boride of tungsten, a borophene-based compound , 2017, Scientific Reports.

[4]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[5]  Ju Li,et al.  Toughness scale from first principles , 2009 .

[6]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[7]  Leland C. Allen,et al.  Electronegativity is the average one-electron energy of the valence-shell electrons in ground-state free atoms , 1989 .

[8]  E. Molva,et al.  Fracture toughness of pure and in-doped GaAs , 1988 .

[9]  Thomas Hellman.  PHIL , 2018, Encantado.

[10]  S. Pugh.  XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals , 1954 .

[11]  Artem R. Oganov,et al.  Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO2 , 2011 .

[12]  Marvin J. Weber,et al.  Handbook of Optical Materials , 2002 .

[13]  Remo Guidieri.  Res , 1995, RES: Anthropology and Aesthetics.

[14]  Siyuan Zhang,et al.  Hardness of covalent crystals. , 2003, Physical review letters.

[15]  Yonghui Du,et al.  Hardness of FeB4: density functional theory investigation. , 2014, The Journal of chemical physics.

[16]  S. Freiman,et al.  Fracture Toughness Data for Brittle Materials | NIST , 1998 .

[17]  Jirí Vackár,et al.  Hardness of covalent and ionic crystals: first-principle calculations. , 2006, Physical review letters.

[18]  J. Lewandowski,et al.  Fracture toughness of monolithic nickel aluminide intermetallics , 1992 .

[19]  G. A. Antonelli,et al.  Simple bond energy approach for non-destructive measurements of the fracture toughness of brittle materials , 2007 .

[20]  W. Marsden.  I and J , 2012 .

[21]  R. Hill.  The Elastic Behaviour of a Crystalline Aggregate , 1952 .

[22]  Yanming Ma,et al.  First-principles structural design of superhard materials. , 2013, The Journal of chemical physics.

[23]  A. A. Griffith.  The Phenomena of Rupture and Flow in Solids , 1921 .

[24]  P. Lemaitre.  Fracture toughness of germanium determined with the Vickers indentation technique , 1988 .

[25]  K. Higashida,et al.  Dislocation distribution around a crack tip and the fracture toughness in NaCl crystals , 1987 .

[26]  Chem. , 2020, Catalysis from A to Z.

[27]  Yusheng Zhao,et al.  Hardness and fracture toughness of brittle materials: A density functional theory study , 2004 .

[28]  Blöchl,et al.  Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.

[29]  Dianzhong Li,et al.  Extra-electron induced covalent strengthening and generalization of intrinsic ductile-to-brittle criterion , 2012, Scientific Reports.

[30]  James R. Rice,et al.  Dislocation Nucleation from a Crack Tip" an Analysis Based on the Peierls Concept , 1991 .

[31]  Physics of fracture , 1987 .

[32]  Stefan Johansson,et al.  Hardness and fracture toughness of semiconducting materials studied by indentation and erosion techniques , 1988 .

[33]  Yaliang Li,et al.  SCI , 2021, Proceedings of the 30th ACM International Conference on Information & Knowledge Management.

[34]  A. Liu,et al.  Prediction of New Low Compressibility Solids , 1989, Science.

[35]  R. Dhanasekaran,et al.  Microhardness and optical studies on CdS single crystals grown by sublimation and hydrogen transport techniques , 1995 .

[36]  M. Göken,et al.  Fracture toughness evaluation of NiAl single crystals by microcantilevers—a new continuous J-integral method , 2016 .

[37]  G. Kresse,et al.  Ab initio molecular dynamics for liquid metals. , 1993 .

[38]  Dianzhong Li,et al.  Modeling hardness of polycrystalline materials and bulk metallic glasses , 2011 .

[39]  P. Specht,et al.  Fracture planes and toughness of stoichiometric FeAl single crystals , 1995 .

[40]  Yiyi Li,et al.  Computational materials discovery: the case of the W-B system. , 2014, Acta crystallographica. Section C, Structural chemistry.