Linking microscopic and macroscopic response in disordered solids
Daniel Hexner, Andrea J. Liu, Sidney R. Nagel

TL;DR
This paper introduces a local modulus concept for disordered solids that links microscopic bond responses to macroscopic mechanical properties, enabling efficient analysis of bond contributions to overall stiffness.
Contribution
It proposes a local modulus for individual bonds, providing new insights into how microscopic bond changes influence global mechanical responses in disordered solids.
Findings
Local modulus $L_{i}$ helps understand bond contributions to global properties.
Efficient computation of bond contributions to bulk and shear moduli.
Reveals correlations between bond contributions to different moduli.
Abstract
The modulus of a rigid network of harmonic springs depends on the sum of the energies in each of the bonds due to the applied distortion: compression in the case of the bulk modulus, , or shear in the case of the shear modulus, . The distortion need not be global and we introduce a local modulus, , associated with changing the equilibrium length of a single bond, , in the network. We show that is useful for understanding many aspects of the mechanical response of the entire system. For example, it allows an understanding, and efficient computation, of how each bond in a network contributes to global properties such as and and sheds light on how a particular bond's contribution to one modulus is, or is not, correlated with its contribution to another.
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Linking microscopic and macroscopic response in disordered solids
Daniel Hexner
The James Franck Institute and Department of Physics, The University of Chicago, Chicago, IL 60637, USA and Department of Physics and Astronomy, The University of Pennsylvania, Philadelphia, PA, 19104, USA
Andrea J. Liu
Department of Physics and Astronomy, The University of Pennsylvania, Philadelphia, PA, 19104, USA
Sidney R. Nagel
The James Franck and Enrico Fermi Institutes and The Department of Physics, The University of Chicago, Chicago, IL 60637, USA
Abstract
The modulus of a rigid network of harmonic springs depends on the sum of the energies in each of the bonds due to the applied distortion: compression in the case of the bulk modulus, , or shear in the case of the shear modulus, . The distortion need not be global and we introduce a local modulus, , associated with changing the equilibrium length of a single bond, , in the network. We show that is useful for understanding many aspects of the mechanical response of the entire system. For example, it allows an understanding, and efficient computation, of how each bond in a network contributes to global properties such as and and sheds light on how a particular bond’s contribution to one modulus is, or is not, correlated with its contribution to another.
In rigid networks, nodes are connected by struts. In the simplest case, the connections can be approximated by unstretched central-force harmonic springs. Such networks have been demonstrated to be extraordinarily tunable in their mechanical properties. In particular, the ratio of the shear modulus to the bulk modulus can be varied over its entire range, , by selectively removing only a tiny fraction of the bonds Goodrich et al. (2015).
A global modulus , such as or , can be expressed as a sum of contributions from individual bonds : . Here we calculate , the change in due to the removal of bond , and show within linear response that the quantities and are related via a local modulus, . This provides a basis for understanding the sensitivity of to selective bond removal.
The local modulus and its connection to bond removal: We consider an infinitesimal perturbation that alters the equilibrium length of a single spring in the network by an amount . This local strain perturbation leads to stresses on all remaining springs . The total energy is the sum of all the bond energies: where is the spring constant of bond . We define the local modulus as . The dependence on the network structure is captured in .
We now show that . For simplicity, we consider all springs to have the same spring constant, . (The Supplementary Information shows that this exact relation is also true in the general case with different .) The derivation is based on the formalism of states of self stress Calladine (1978); Maxwell (1864), which are the set of combinations of tensions resulting in force balance on all nodes. We use and to index these states of self stress: is the tension on bond in the state . There are an extensive number of such combinations and it is useful to define an orthonormal basis satisfying .
Within linear response the energy of a deformation, derived in Pellegrino and Calladine (1986); Pellegrino (1993); Lubensky et al. (2015); Wyart (2006), can be expressed in terms of . The resulting energy and bond tensions are given by:
[TABLE]
[TABLE]
where is the number of states of self stress and are the affine bond extensions, which depend on the strain tensor corresponding to the applied deformation for modulus and the bond vector . Here and index the spatial coordinates.
There is large degeneracy in choosing a basis since any linear combination of is also a state of self stress. For convenience we choose to be in the direction of so that and only the term contributes to the deformation energy 111To find we assume an arbitrary basis and then where is a normalization constant. This satisfies by definition for all . . With this choice of basis,
[TABLE]
where the modulus and is the volume.
In order to compute , the change in a modulus after bond is removed, we need a new basis in the pruned network, . Fortunately, this can be expressed using of the unpruned network. To see this, we note that any linear combination of which has zero tension on bond is also a state of self stress of the pruned network, since force balance is still obeyed.
We introduce a new state of self stress that depends on , the targeted bond: . is independent of the choice of basis and has several nice properties. First, using Eq. 2 with , one can verify that the stress on bond resulting from a unit change in equilibrium length of bond is 222 is related to the dipole response studied in Sussman et al. (2016); Lerner et al. (2014) and decays as a function of distance between bonds with a characteristic length scale that diverges as . . We can compute the energy from these values of the stresses, . We also compute the energy from Eq. 1 using 333The equality can be verified by noting that is a projection matrix such that .:
[TABLE]
This implies that is the local modulus.
Using we now prove that
[TABLE]
(where is a normalization constant) is the only state of self stress that contributes to the modulus after bond is removed. To this end it must be shown that the remaining, , orthogonal to , are orthogonal to the applied strain, . The vector space orthogonal to can be constructed explicitly from the states of self stress using linear combinations of ,where both and . This is constructed so that the tension on the targeted bond is zero. To see that these are orthogonal to , we note that by the definition , and that as can be verified using the definition of . Since the basis vectors are all linear combinations of , which were chosen to be orthogonal to , also thus completing the proof.
Using Eq. 1 and noting that within linear response the modulus is proportional to elastic energy, the modulus after bond is removed is therefore: . The change in modulus, due to the removal of bond , is
[TABLE]
This is the central equation on which our subsequent analysis is based.
Networks created from jammed configurations: Our numerical results are based on networks derived from jammed packings of particles – a ubiquitous model for amorphous materials Durian (1995). Configurations are prepared by standard methodsLiu and Nagel (2010); Goodrich et al. (2014); soft frictionless repulsive spheres are distributed randomly in space and the system’s energy is minimized to produce a jammed configuration in which the coordination number, exceeds the minimum required for stability, Goodrich et al. (2012).
The system is then converted into a spring network by replacing the spheres with springs connecting the centers of interacting particles. We remove any stresses by setting the equilibrium spring length to the inter-particle distance. Such networks capture many of the key properties of jammed packings Silbert et al. (2006), such as the scalings of the bulk and shear moduli Ellenbroek et al. (2009). We characterize these networks by their excess coordination, .
Relation of to : We focus on two different global moduli , the compression modulus and the modulus corresponding to simple shear in the -direction, ; our results hold for other shear elastic constants, such as pure shear , as well. Equation 6, together with the condition that the generalized modulus is non-negative after bond removal, implies . Both and are strongly correlated with . Figure 1 plots the conditional average of and for a given value of , denoted as and . Excluding the largest values of , both and are proportional to . A plateau in exists at large that is more prominent in (see Supplementary Information) The insets to Fig. 1 show that both and are nearly completely uncorrelated with .
Varying does not change , but does change the overall magnitude of , which scales as . In , while in , . The average values of the modulus can be related to the conditional average. In : (where we substituted in the linear dependence of ) and . Since as , and , then . Therefore , as also argued in Ref. Wyart (2006) for any dimension. This analysis fails in because of the plateau at high in .
The relation can be understood as follows. Note that , where is the tension in a bond for a shear deformation and is the volume. Using Eq. 2: . For a simple shear deformation where is the magnitude of the deformation, is the length of the bond and is the bond angle with respect to the y-axis. If have only delta-function spatial correlations then can be considered uncorrelated random variables, with zero mean due to isotropy. The inset to Fig. 1(b) shows that this is a good assumption. Lastly, we assume is not coupled to the value of a single , and depends on the overall structure of the system so that the average is computed only over and is considered constant. Hence, , leading to
[TABLE]
This approximation not only captures the dependence on but also predicts no additional dependence on as found for . The derivation of Eq. 7 was based on the properties of , the short-ranged bond angle correlations and isotropy. As a result, we expect this relation to hold quite generally for disordered networks.
Correlations between and : In Ref. Goodrich et al. (2015) it was argued that precise control over the ratio required independence of bond-level response. We have already shown in Fig. 1 that and are both strongly correlated with and are therefore correlated with each other. However, our analysis shows that precise control over depends not on and , but on and . Indeed, we find that the values of and are virtually uncorrelated with one another. We demonstrate this in Figs. 2(a) and (b). Fig. 2(a) shows that depends on the range of being considered, in agreement with Ref. Goodrich et al. (2015). By contrast, the distribution, , is independent of the range of , within numerical uncertainty. This implies very small correlations between and .
In order to quantify the correlation between and , Ref. Goodrich et al. (2015) used the Pearson correlation function, (where denotes the standard deviation and denotes the average) and found in and in . In comparison, we find that for and , the corresponding Pearson correlation is in and in . There is much less correlation than for and 444We note that small systems posses finite-size effects; in the extreme limit of where is the number of nodes in the network all deformations are necessarily correlated. The correlations quoted above are for systems large enough so that ).. The significant correlation between and exists because both quantities are correlated with .
Unlike perfect lattices, jammed systems are heterogeneous such that different bonds contribute differently to rigidity as characterized by . This produces correlations between shear and compression since rigid regions, with a large average , typically carry more stresses regardless of the type of deformation. Our results suggest that the correlation between and can be estimated by assuming that and , where and are uncorrelated random variables. This assumption leads to and gives the correct order of magnitude. There is also an additional small dependence, such that the ratio of the left- and right-hand side varies by a factor of two over two orders of magnitude change in . Presumably, this results from the plateau in at large in Fig. 1.
Distribution functions for and : The distribution , shown in Fig. 2(a), is also shown along with in Fig. 1 of Ref. Goodrich et al. (2015). The distribution is shown in Fig. 2(b), and is shown in Fig. 2(c). Compared to and , and have a more robust power-law scaling at small values: with a common value of the exponent: . At large values the distributions decrease with roughly exponential tails. The most significant difference between and is evident at large values, where develops a peak at large pressure while continues to decay monotonically. The distributions of are the same in and .
Note that as bonds are pruned, the distributions and can evolve. We have therefore studied the robustness of these distributions to the removal of a small percentage of the bonds according to a variety of protocols. We can prune bonds at random or we can prune according to the maximum or minimum value of . In all cases there is little change in the functional form of the distribution . Remarkably, however, , which initially differs from , evolves to the same distribution as in all but the case where we took away bonds with the smallest values of . We only need to remove approximately 0.5% of the bonds to achieve the collapse shown in Fig. 2(c). To a good approximation, this distribution is given by (see Fig. 2(c)).
To understand this universal distribution, we note that the bond angles have only short-ranged correlations, the system is isotropic and , where is the tension in a bond for a shear deformation. With these assumptions, can be regarded as a sum of independent random variables with zero mean. Since decays as function of distanceLerner et al. (2014); Sussman et al. (2016), is dominated by the bonds that lie within this correlation length. According to the central limit theorem, bonds with a given value of are Gaussian distributed with zero average and a variance , as shown in Fig 1. To place all bonds on the same scale we divide the tension by , such that the overall distribution of is Gaussian. The distribution of can be then obtained through a change of variables. This leads to
[TABLE]
consistent with our numerical results in Fig. 2(c).
Why does pruning bonds in many cases drive towards the universal distribution of Eq. 8? In contrast to a shear deformation, the affine extension in compression is non-negative. As a result, we cannot assume that averages to zero. Furthermore, at long distances ; this is a consequence of the special state of self stress that arises just above the onset of jamming and accounts for the nonzero value of the bulk modulus there. We suspect that pruning bonds destroys this state of self stress so that once again, can be considered the sum of uncorrelated random variables with zero average. In the same manner, if , then have a zero average and are Gaussian distributed. This leads directly to the universal distribution for .
We also show the distribution in the solid curves of Fig. 2(d). At low : . This power law is robust to changes of . To understand this, we argue that is directly related to the distribution of interparticle forces, , in the original jammed system from which the spring network was derived. Suppose the system has one bond above the minimum needed for isostaticity, where there is only one state of self stress. In this limit, force balance specifies a unique set of forces on the bonds so that the state of self stress is uniquely defined: 555the proportionality constant is fixed by normalization to have unit norm. and . The distribution of forces, has a power-law tail at small forces in this limit, such that Lerner et al. (2013); Charbonneau et al. (2015). Using a transformation of variables between and to obtain from , we find . Thus, we predict Charbonneau et al. (2015); Lerner et al. (2013), in good agreement with the solid curves in Fig. 2(d). Note that the result remains robust even as increases well above the minimum needed for rigidity. In the Supplemental Material we trace this power-law to particles with the contacts – the minimum number of contacts needed for local stability.
Discussion. At large length scales, periodic and disordered networks are both governed by elastic theory and their macroscopic mechanical response is captured by global elastic constants. At the bond level, however, periodic and disordered networks exhibit completely different behavior. For periodic networks, in which a unit cell of a few nodes is repeated throughout, each bond has a similar local modulus, . In addition each bond plays a similar role in resisting global deformations, so that is similar for different global moduli , and has a similar effect on those moduli if it is removed. Thus is similar for different . Disordered networks are completely different–the distributions of , and are broad and stretch continuously down to zero. Variations in single-bond responses are important not only for tuning global moduli, but also for controlling the response of the system to stresses that are high enough to break bonds, and ultimately to fracture the material.
We have shown that insight can be gained by studying a new local modulus describing the response of a disordered network to the change of the equilibrium length of bond . This relates the contribution of a bond to a global modulus , to the change of the modulus when bond is removed, and explains why and have significant correlations while and do not. We have further shown that the distribution of is universal with a form that can be understood (at least after sufficient pruning). With these results, we can now understand why the ratio of is so tunable in disordered networks in terms of the local modulus of a bond . Tunability requires independence of bond-level response, which relies on two properties: (1) that the distributions of and are broad, continuous and extend continuously to and , and (2) that and are uncorrelated. The local modulus provides significant understanding of both of these properties.
Acknowledgements.
We thank C. P. Goodrich, N. Pashine and J. P. Sethna for instructive discussions. We acknowledge support from the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award DE-FG02-05ER46199 (AJL), the the Simons Foundation for the collaboration “Cracking the Glass Problem” award #348125 (DH),the Simons Foundation #327939 (AJL), and the University of Chicago MRSEC NSF DMR-1420709 (SRN).
I Supplementary material
I.1 Bond removal formula for non-identical spring constants
In the main text, we derived the equation relating , the change of the modulus when bond is removed, to , the contribution of bond to , and , the local modulus, for the special case in which all the bonds in the networks have the same spring constant. Here we show that the same equation holds more generally, for arbitrary spring constants on the bonds.
We follow the framework of Ref. Lubensky et al. (2015), where the energy, is given by :
[TABLE]
where is the projection of the affine bond extensions on to the space of states of self stress (T denotes transpose); is the matrix of the spring constants and the subscript the projection on to the space of state of self stress. We begin our analysis by selecting an arbitrary basis of states of self stress and rewrite Eq. 1 in this basis.
[TABLE]
where . For convenience we introduce which, by construction, is projected onto the space of states of self stress.
Varying the spring constant of bond , modifies only a single component in the spring constant matrix, . The resulting change in is given by
[TABLE]
To compute the resulting energy using Eq. 1 we require which can conveniently be computed using the Sherman–Morrison formulaSherman and Morrison (1950),
[TABLE]
Removing a bond corresponds to taking the limit , which leads to
[TABLE]
Thus the change in energy is give by,
[TABLE]
and all that remains is to recast this expression in terms of and .
We begin with the denominator and show that it corresponds to a localized deformation. To this end, we select in Eq. 9 and find that , defined as the local modulus per-unit spring constant, is indeed given by the denominator.
[TABLE]
We now turn to show that the numerator in Eq. 14 is . Following the derivation of Eq. 1, in Ref. Lubensky et al. (2015) it is straightforward to show that the tension in a bond is given by
[TABLE]
In our choice of basis,
[TABLE]
and therefore the numerator in Eq. 14 is equal to .Recalling that the modulus , we find that
[TABLE]
I.2 Two-dimensional data
In this section we test the robustness of the three dimensional results presented in the paper, by comparing them to their two dimensional counterparts. Fig. 1a and 1b shows and for different values of . Similarly to the three dimensional case, over a broad range these are proportional of with virtually independent of , while has a multiplicative dependence . Three dimensions has a little different dependence on , . A possible source of this variation is that in two dimensions has a more pronounced plateau at large values.
Fig. 2 considers correlations between and , and the correlations between and . Fig. 2a shows that distribution of depends on the range values implying that these are correlated. On the other hand the distribution of , shown in Fig. 2b, appears to be independent of suggesting tiny amount of correlations. The behavior in two dimensions appear identical to the behavior in three dimensions. We also find little difference in the distributions of , , and between two and three dimensions and in fact, Fig. 2c in main text shows cases where they are identical.
Fig. 3 shows the distribution of as a function of . Also here, there is no apparent difference from the three dimensional case and the exponent characterizing the power-law scaling at small agrees with the prediction .
I.3 Effect of “bucklers" on
In this section we show that the scaling of at small results from particular particles with neighbors called “bucklers”. To this end we consider the distribution of when these particles are not included. The scaling argument in the main text is based on the behavior at isostaticity where the distribution of forces, at small . As we argued in the main text
[TABLE]
The exponent has two contributions Charbonneau et al. (2015) – (1) The mean-field exponent Charbonneau et al. (2014, ) and (2) The exponent due to “buckler” particles , which overshadows the first contribution. Buckler particles are those with interacting neighbors in dimensions, for which forces are nearly balanced across the particle in what is nearly a line in or a plane in , while the remaining force is very small. In the main text, we showed that Eq. 19 holds if all particles and forces are included. If bucklers are removed, the force distribution scales as at small Charbonneau et al. (2015). We would therefore expect the exponent in to change when bucklers are removed. Indeed, the prediction of Eq. 19 that is in good agreement with our numerical results at the lowest value of shown in Fig. 4. Note that once bucklers are removed, however, the exponent is not robust to changes in ; Fig. 4 shows that approaches a constant at small as increases. Comparing Fig. 4 to Fig. 2d of the main text we deduce that bucklers are the origin of the small scaling seen in Fig. 2d of the main text, which, interestingly, depends only weakly on .
The reference list from the paper itself. Each links out to its DOI / PubMed record.
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- 3Maxwell (1864) J. C. Maxwell, Philosophical Magazine Series 27 , 294 (1864).
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- 7Wyart (2006) M. Wyart, Ann. Phys. Fr. 30 , 1 (2006).
- 8Note (1) To find s 1 subscript 𝑠 1 s_{1} we assume an arbitrary basis s α ∗ s_{\alpha}* and then s 1 = C ∑ α ( e ⋅ s α ∗ ) s α ∗ s_{1}=C\sum_{\alpha}\left(e\cdot s_{\alpha}*\right)s_{\alpha}* where C 𝐶 C is a normalization constant. This satisfies by definition e ⋅ s α = 0 ⋅ 𝑒 subscript 𝑠 𝛼 0 e\cdot s_{\alpha}=0 for all α > 1 𝛼 1 \alpha>1 .
