Nonlinear elasticity of prestressed single crystals at high pressure and various elastic moduli

A general nonlinear theory for the elasticity of pre-stressed single crystals is presented. Various types of elastic moduli are defined, their importance is determined, and relationships between them are presented. In particular, B moduli are present in the relationship between the Jaumann objective time derivative of the Cauchy stress and deformation rate and are broadly used in computational algorithms in various finite-element codes. Possible applications to simplified linear solutions for complex nonlinear elasticity problems are outlined and illustrated for a superdislocation. The effect of finite rotations is fully taken into account and analyzed. Different types of the bulk and shear moduli under different constraints are defined and connected to the effective properties of polycrystalline aggregates. Expressions for elastic energy and stress-strain relationships for small distortions with respect to a pre-stressed configuration are derived in detail. Under initial hydrostatic load, general consistency conditions for elastic moduli and compliances are derived that follow from the existence of the generalized tensorial equation of state under hydrostatic loading obtained from single crystal or polycrystal. It is shown that B moduli can be found from the expression for the Gibbs energy. However, higher-order elastic moduli defined from the Gibbs energy do not have any meaning since they do not directly participate in any known equations, like stress-strain relationships and wave propagation equation. The deviatoric projection of B can also be found from the expression for the elastic energy for isochoric small strain increments, and the missing components of B can be found from the consistency conditions. Numerous inconsistencies and errors in the known works are analyzed.

[1]  G. Farrahi,et al.  Phase field theory for fracture at large strains including surface stresses , 2020, International Journal of Engineering Science.

[2]  Xiancheng Zhang,et al.  Fifth-degree elastic energy for predictive continuum stress–strain relations and elastic instabilities under large strain and complex loading in silicon , 2020, npj Computational Materials.

[3]  V. Levitas,et al.  Stress-Measure Dependence of Phase Transformation Criterion under Finite Strains: Hierarchy of Crystal Lattice Instabilities for Homogeneous and Heterogeneous Transformations. , 2020, Physical review letters.

[4]  V. Levitas,et al.  Tensorial stress−strain fields and large elastoplasticity as well as friction in diamond anvil cell up to 400 GPa , 2019, npj Computational Materials.

[5]  V. Levitas,et al.  Amorphization induced by 60° shuffle dislocation pileup against different grain boundaries in silicon bicrystal under shear , 2019, Acta Materialia.

[6]  V. Levitas High-Pressure Phase Transformations under Severe Plastic Deformation by Torsion in Rotational Anvils , 2019, MATERIALS TRANSACTIONS.

[7]  Tengfei Cao,et al.  First-Principles Calculation of Third-Order Elastic Constants via Numerical Differentiation of the Second Piola-Kirchhoff Stress Tensor. , 2018, Physical review letters.

[8]  V. Levitas,et al.  Lattice Instability during Solid-Solid Structural Transformations under a General Applied Stress Tensor: Example of Si  I→Si  II with Metallization. , 2018, Physical review letters.

[9]  M. Meyers,et al.  Shock-induced amorphization in silicon carbide , 2018, Acta Materialia.

[10]  W. Goddard,et al.  Shear driven formation of nano-diamonds at sub-gigapascals and 300 K , 2018, Carbon.

[11]  V. Levitas,et al.  Nanoscale mechanisms for high-pressure mechanochemistry: a phase field study , 2018, Journal of Materials Science.

[12]  Igor A. Abrikosov,et al.  Ab initio calculations of pressure-dependence of high-order elastic constants using finite deformations approach , 2017, Comput. Phys. Commun..

[13]  V. Levitas,et al.  Lattice instability during phase transformations under multiaxial stress: Modified transformation work criterion , 2017 .

[14]  M. Asta,et al.  Ideal strength and ductility in metals from second- and third-order elastic constants , 2017 .

[15]  H. Sehitoglu,et al.  A revisit to atomistic rationale for slip in shape memory alloys , 2017 .

[16]  B. Sorokin,et al.  Diamond’s third-order elastic constants: ab initio calculations and experimental investigation , 2017, Journal of Materials Science.

[17]  V. Levitas,et al.  Triaxial-Stress-Induced Homogeneous Hysteresis-Free First-Order Phase Transformations with Stable Intermediate Phases. , 2017, Physical review letters.

[18]  V. Levitas,et al.  Phase field simulations of plastic strain-induced phase transformations under high pressure and large shear , 2016 .

[19]  R. Hemley,et al.  Large elastoplasticity under static megabar pressures: Formulation and application to compression of samples in diamond anvil cells , 2016 .

[20]  O. M. Krasilnikov,et al.  Elastic properties of solids at high pressure , 2015 .

[21]  J. Pokluda,et al.  Ab initio calculations of mechanical properties: Methods and applications , 2015 .

[22]  J. Clayton Crystal thermoelasticity at extreme loading rates and pressures: Analysis of higher-order energy potentials , 2015 .

[23]  J. Clayton,et al.  Analysis of shock compression of strong single crystals with logarithmic thermoelastic-plastic theory , 2014 .

[24]  V. Levitas,et al.  Phase transformations in nanograin materials under high pressure and plastic shear: nanoscale mechanisms. , 2014, Nanoscale.

[25]  J. Pokluda,et al.  Stability and strength of covalent crystals under uniaxial and triaxial loading from first principles , 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

[26]  V. Levitas,et al.  Shear-induced phase transition of nanocrystalline hexagonal boron nitride to wurtzitic structure at room temperature and lower pressure , 2012, Proceedings of the National Academy of Sciences.

[27]  O. M. Krasilnikov,et al.  Elastic constants of solids at high pressures , 2012 .

[28]  V. Levitas,et al.  Virtual melting as a new mechanism of stress relaxation under high strain rate loading , 2012, Proceedings of the National Academy of Sciences.

[29]  Kristin A. Persson,et al.  Lattice instabilities in metallic elements , 2012 .

[30]  Ping Zhang,et al.  First-principles calculations of phase transition, elastic modulus, and superconductivity under pressure for zirconium , 2010, 1007.4913.

[31]  武 田村 “Elastoplasticity Theory”(弾塑性理論) , 2010 .

[32]  Mo Li,et al.  Ab initio calculations of second-, third-, and fourth-order elastic constants for single crystals , 2009 .

[33]  P. Marcus,et al.  Elasticity in crystals under pressure , 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

[34]  A. Freeman,et al.  Martensitic transformation path of NiTi , 2009 .

[35]  Yingjun Li,et al.  Phase transition and elastic constants of zirconium from first-principles calculations , 2008, Journal of physics. Condensed matter : an Institute of Physics journal.

[36]  Jijun Zhao,et al.  First-principles calculations of second-and third-order elastic constants for single crystals of arbitrary symmetry , 2007 .

[37]  J. Majewski,et al.  Ab initio calculations of third-order elastic constants and related properties for selected semiconductors , 2007, cond-mat/0701410.

[38]  Sidney Yip,et al.  Energy landscape of deformation twinning in bcc and fcc metals , 2005 .

[39]  P. Marcus,et al.  Reply to Comment on ‘On the importance of the free energy for elasticity under pressure’ , 2004 .

[40]  R. Cohen,et al.  Comment on ‘On the importance of the free energy for elasticity under pressure’ , 2004, cond-mat/0404344.

[41]  V. Levitas Continuum mechanical fundamentals of mechanochemistry , 2003, High-Pressure Surface Science and Engineering.

[42]  Yury Gogotsi,et al.  High Pressure Surface Science and Engineering , 2003 .

[43]  Xiangyang Huang,et al.  Crystal structures and shape-memory behaviour of NiTi , 2003, Nature materials.

[44]  V. Levitas High-pressure mechanochemistry: Conceptual multiscale theory and interpretation of experiments , 2003 .

[45]  P. Marcus,et al.  LETTER TO THE EDITOR: On the importance of the free energy for elasticity under pressure , 2002 .

[46]  N. Smirnov,et al.  Ab initio calculations of elastic constants and thermodynamic properties of bcc, fcc, and hcp Al crystals under pressure , 2002 .

[47]  M. Pitteri,et al.  Continuum Models for Phase Transitions and Twinning in Crystals , 2002 .

[48]  R. Cohen,et al.  High-pressure thermoelasticity of body-centered-cubic tantalum , 2001, cond-mat/0111227.

[49]  F. Jona,et al.  Structural properties of copper , 2001 .

[50]  Mao,et al.  High-pressure elasticity of alpha-quartz: instability and ferroelastic transition , 2000, Physical review letters.

[51]  R. Cohen,et al.  First-principles elastic constants for the hcp transition metals Fe, Co, and Re at high pressure (vol 60, pg 791, 1999) , 1999, cond-mat/9904431.

[52]  Valery I. Levitas,et al.  Thermomechanical theory of martensitic phase transformations in inelastic materials , 1998 .

[53]  Lars Stixrude,et al.  Tight-binding computations of elastic anisotropy of Fe, Xe, and Si under compression (vol 56, pg 8575, 1997) , 1997 .

[54]  Johansson,et al.  Elastic constants of hexagonal transition metals: Theory. , 1995, Physical review. B, Condensed matter.

[55]  R. Cohen,et al.  High-Pressure Elasticity of Iron and Anisotropy of Earth's Inner Core , 1995, Science.

[56]  S. Yip,et al.  Lattice instability in β‐SiC and simulation of brittle fracture , 1994 .

[57]  Wolf,et al.  Crystal instabilities at finite strain. , 1993, Physical review letters.

[58]  H. Mao,et al.  Microstructural Observations of α-Quartz Amorphization , 1993, Science.

[59]  Klein,et al.  Structural properties of ordered high-melting-temperature intermetallic alloys from first-principles total-energy calculations. , 1990, Physical review. B, Condensed matter.

[60]  J. Tallon A hierarchy of catastrophes as a succession of stability limits for the crystalline state , 1989, Nature.

[61]  Z. Chang,et al.  Second‐ and Higher‐Order Effective Elastic Constants of Cubic Crystals under Hydrostatic Pressure , 1968 .

[62]  D. Wallace Thermoelasticity of Stressed Materials and Comparison of Various Elastic Constants , 1967 .

[63]  M. Klein,et al.  Second-order elastic constants of a solid under stress , 1965 .

[64]  I. N. Sneddon,et al.  Finite Deformation of an Elastic Solid , 1954 .

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

[66]  Kun Huang On the atomic theory of elasticity , 1950, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[67]  F. Birch Finite Elastic Strain of Cubic Crystals , 1947 .

[68]  S. Qiu Reply to Comment on ‘ On the importance of the free energy for elasticity under pressure ’ , 2004 .

[69]  H. Mao,et al.  Comment on: High-pressure elasticity of α-quartz: Instability and ferroelastic transition. Authors' reply , 2003 .

[70]  A. Authier,et al.  Physical properties of crystals , 2007 .

[71]  K. Bhattacharya Microstructure of martensite : why it forms and how it gives rise to the shape-memory effect , 2003 .

[72]  V. Brazhkin,et al.  Lattice instability approach to the problem of high-pressure solid-state amorphization , 1996 .

[73]  Toshio Mura,et al.  Micromechanics of defects in solids , 1982 .

[74]  Morton E. Gurtin,et al.  On the Nonlinear Theory of Elasticity , 1978 .

[75]  D. Wallace,et al.  Thermoelastic Theory of Stressed Crystals and Higher-Order Elastic Constants , 1970 .

[76]  P. R. Morris Elastic constants of polycrystals , 1970 .

[77]  W. Voigt,et al.  Lehrbuch der Kristallphysik , 1966 .

[78]  W. Ludwig,et al.  Theory of Anharmonic Effects in Crystals , 1961 .

[79]  A. Reuss,et al.  Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle . , 1929 .