# Dynamics of Kinks: Nucleation, Diffusion and Annihilation

## Abstract

We investigate the nucleation, annihilation, and dynamics of kinks in a classical $`(1+1)`$-dimensional $`\varphi ^4`$ field theory at finite temperature. From large scale Langevin simulations, we establish that the nucleation rate is proportional to the square of the equilibrium density of kinks. We identify two annihilation time scales: one due to kink-antikink pair recombination after nucleation, the other from non-recombinant annihilation. We introduce a mesoscopic model of diffusing kinks based on “paired” and “survivor” kinks/antikinks. Analytical predictions for the dynamical time scales, as well as the corresponding length scales, are in good agreement with the simulations.

preprint: LA-UR 99-1618  

2

Many extended systems have localized coherent structures that maintain their identity as they move, interact and are buffeted by local fluctuations. The statistical mechanics of these objects has diverse applications, e.g., in condensed matter physics , biology , and particle physics . The model to be studied here is a kink-bearing $`\varphi ^4`$ field theory in $`(1+1)`$ dimensions, popular because its properties are representative of those found in many applications. Static equilibrium quantities of this theory, such as the kink density and spatial correlation functions, are now well understood and recent work has shown that theory and simulations are in good agreement . However, dynamical processes, both close to and far out of equilibrium, are much less well understood. Questions include: What is the nucleation rate of kink-antikink pairs? How is an equilibrium population maintained? How do these dynamical processes depend on the temperature and damping? These questions, among others, are the subject of this Letter.

We introduce and analyze below a simple model of kink diffusion and annihilation that predicts the nucleation rate and provides a picture of the physical situation, including the existence of multiple time and length scales. We also carry out high resolution numerical simulations. As one consequence of our work, we are able to settle a recent controversy as to whether the nucleation rate of kinks in an overdamped system is proportional to $`\mathrm{exp}(2E_k\beta )`$  or $`\mathrm{exp}(3E_k\beta )`$  in favor of the first result ($`E_k`$ is the kink energy and $`\beta =1/k_BT`$).

We consider the dynamics of the $`\varphi ^4`$ field obeying the following dimensionless Langevin equation :

$$_{tt}^2\varphi =_{xx}^2\varphi +\varphi (1\varphi ^2)\eta _t\varphi +\xi (x,t),$$
(1)   
with the fluctuation-dissipation relation enforced by $`<\xi (x,t)\xi (x^{},t^{})>=2\eta \beta ^1\delta (xx^{})\delta (tt^{})`$. We perform simulations on lattices typically of $`10^6`$ sites, using a finite difference algorithm that has second-order convergence to the continuum . Typical values of the grid spacing and time step are $`\mathrm{\Delta }x=0.4`$ and $`\mathrm{\Delta }t=0.01`$.

At zero temperature, the static kink solution centered at $`x=x_0`$ is $`\varphi _k(x)=k(xx_0)`$ where $`k(x)=\mathrm{tanh}(x/\sqrt{2})`$; the corresponding antikink solution is $`\varphi _a(x)=k(xx_0)`$. Because there are only two potential minima, kinks alternate with antikinks on the spatial lattice. Imposing periodic boundary conditions constrains the number of kinks and antikinks to be equal. During the time evolution, we identify kinks and antikinks individually and follow the “lifeline” of each kink or antikink (Fig. 1).

Equilibrium properties of one-dimensional systems, such as the free energy density and the correlation function $`<\varphi (0)\varphi (x)>`$, can be calculated using the transfer integral method . The calculation is exact, although one typically must evaluate eigenvalues of the resulting Schrödinger equation numerically. When the on-site potential has the double-well form, as is the case here, one part of the free energy density at low temperature can be interpreted as due to kinks, forming a dilute gas with density : $`\rho _k\sqrt{E_k\beta }\mathrm{exp}(E_k\beta )`$. This WKB approximation is consistent with recent simulations at $`\beta >6`$, where unambiguous identification of kinks is possible .

An equilibrium density of kinks is maintained by a dynamical balance of nucleation and annihilation of kink-antikink pairs (Fig. 1). The dependence of the nucleation rate $`\mathrm{\Gamma }`$ on temperature and damping, however, is not directly calculable from the transfer integral; nor are unambiguous results for symmetric potentials available from saddle-point calculations . While analogy with the Kramers’ problem suggests $`\mathrm{\Gamma }\mathrm{exp}(2\beta E_k)`$ , the relationship $`\mathrm{\Gamma }\mathrm{exp}(3\beta E_k)`$ has also been suggested . Our direct counting of nucleation events establishes that their rate is proportional to the square of the equilibrium density, that is $`\mathrm{\Gamma }\mathrm{exp}(2\beta E_k)`$ (Fig. 2). Below we show how this relation can be understood from a mesoscopic model of diffusing kinks with paired nucleation.

At equilibrium, the nucleation rate is related to the mean kink lifetime $`\tau `$ by $`\rho _k=\mathrm{\Gamma }\tau `$. Previous attempts to evaluate $`\mathrm{\Gamma }`$ numerically  have proceeded by counting the number of kinks $`n_k(t)`$ and assuming exponential decay of $`n_k(t+\tau )n_k(t)`$. Unfortunately this approach provides no information on the underlying processes, and yields incorrect results if kinks are not properly identified on the lattice. In particular, results that appeared to support $`\mathrm{\Gamma }\mathrm{exp}(3\beta E_k)`$ were performed at temperatures too high for accurate computation of $`n_k(t+\tau )n_k(t)`$ .

Because we identify individual nucleation events and follow individual kink lifelines, we can distinguish “paired” kinks (whose partner antikink is still alive) from “survivor” kinks (whose partner has been killed). We also distinguish and measure the contributions to the annihilation rate from the recombinant and various non-recombinant mechanisms (Fig. 3). The most frequent annihilation event is recombination of a recently-nucleated pair (designated I in Fig. 3) . However, the “survivor” kinks that remain after a non-recombinant annihilation event (II or III) have a longer mean lifetime.

At finite temperature, the mean-squared displacement of an isolated kink is given by $`<𝐗_t^2>=2Dt`$. The diffusivity $`D`$ can be estimated by using the zero-temperature kink as an ansatz in the equation of motion (1), yielding $`D(E_k\beta \eta )^1`$ , where $`E_k=\sqrt{8/9}`$ for a static kink. Corrections to $`D`$, arising because of fluctuations in the kink shape, are proportional to $`\beta ^2`$ and subdominant in the temperature range considered here.

Our numerical observations, in particular that kink-antikink collisions at moderate to large damping always result in annihilation, motivate us to introduce the following mesoscopic model of kink dynamics: (i) kink-antikink pairs are nucleated at random times and positions with initial separation $`b\rho _k^1`$; (ii) once born, kinks and antikinks diffuse independently with diffusivity $`D`$; (iii) kinks and antikinks annihilate on collision. The separation between a kink and its partner performs Brownian motion with diffusivity $`2D`$. Thus, if only recombinate annihilation (I in Fig. 3) were allowed, the time $`𝐭_0`$ between nucleation and annihilation would have the density $`\frac{\mathrm{d}}{\mathrm{d}t}𝒫[𝐭_0<t]=bt^{\frac{3}{2}}(8\pi D)^{\frac{1}{2}}\mathrm{exp}(\frac{b^2}{8Dt})`$ .

To analyse our model, we use the following approximation for non-recombinant annihilation: as long as both members of a pair are alive, there is a constant probability $`\mu `$ per unit time of a member being struck and “killed” by an outsider, i.e. of an event II or III. Thus, to each pair we assign a killing time $`𝐭_\mu `$, distributed according to $`𝒫[𝐭_\mu >t]=\mathrm{exp}(\mu t)`$. Non-recombinant annihilation happens with probability $`𝒫[𝐭_\mu <𝐭_0]=1\mathrm{exp}(b\nu )`$, where $`\nu ^2=\frac{\mu }{2D}`$ . The killing rate $`\mu `$ depends on the density of kinks; we estimate it as follows. A new-born pair finds itself in a domain between an existing kink and antikink of typical length $`1/(2\rho _k)`$. The mean time for a diffusing particle to exit the region is proportional to $`(2D\rho _k^2)^1`$. Therefore, let

$$\mu =2D\alpha ^2\rho _k^2.$$
(2)   
The value of the dimensionless factor was obtained from numerical measurements of length and timescales (see Figures 4 and 6 below): we estimate $`\alpha 8`$.

Let $`R(t)=\frac{\mathrm{d}}{\mathrm{d}t}𝒫[𝐭_0<t|𝐭_0<𝐭_\mu ]`$. Then

$$R(t)=N(b)\mathrm{exp}(\frac{b^2}{8Dt})t^{\frac{3}{2}}\mathrm{exp}(\mu t),$$
(3)   
where $`N(b)=b(8\pi D)^{\frac{1}{2}}\mathrm{exp}(\nu b)`$. In Fig. 4 we plot (3) and a histogram of values of $`𝐭_0`$ obtained from a large numerical solution of (1). The behavior $`R(t)t^{\frac{3}{2}}`$ is characteristic of Brownian excursions .

Our mesoscopic model has two timescales :

$`\tau _0`$ $`=`$ $`<𝐭_0|𝐭_0<𝐭_\mu >={\displaystyle \frac{b}{2\sqrt{\mu D}}},`$ (4)   
$`\tau _\mu `$ $`=`$ $`<𝐭_\mu |𝐭_\mu <𝐭_0>={\displaystyle \frac{1}{\mu }}\left(1{\displaystyle \frac{\nu b}{2}}{\displaystyle \frac{1}{\mathrm{e}^{\nu b}1}}\right).`$ (5)   
The mean recombination time (4) depends on $`b`$; in contrast $`\tau _\mu `$ has a non-zero limit for $`\nu b0`$: $`\tau _\mu 1/(2\mu )`$. With the approximation that a “survivor” kink/antikink has the same probability per unit time, $`\mu `$, of collision and death, the mean lifetime of a kink or antikink is given by

$$\tau =\tau _0\mathrm{e}^{\nu b}+\tau _\mu (1\mathrm{e}^{\nu b})+\frac{1}{2\mu }(1\mathrm{e}^{\nu b}).$$
(6)   
As $`\rho b0`$, $`\tau (3/2)b(2\mu D)^{1/2}=(3/4)b(\alpha D\rho )^1`$. In the same limit, combining (2) and (6) yields the prediction that the nucleation rate is proportional to the square of the equilibrium density:

$$\mathrm{\Gamma }=\rho _k/\tau =\frac{4}{3b}D\alpha \rho _k^2,$$
(7)   
The relation $`\mathrm{\Gamma }\rho _k^2`$ is also found in the discrete-space Ising model . In contrast, the nucleation rate is proportional to $`\rho _k^3`$ in systems where nucleation does not occur in pairs . The latter scaling was incorrectly predicted for the $`\varphi ^4`$ system , from an estimate of the annihilation rate that does not take into account paired nucleation. (In the $`\varphi ^4`$ system one does, however, find that the rate of survivor-survivor annihilation events – IV in Fig. 3 – is proportional to $`\rho _k^3`$.) In the $`\varphi ^4`$ SPDE, the parameters $`D`$, $`\mathrm{\Gamma }`$ and $`b`$ have in general a weak (non-exponential) temperature dependence. The lengthscale $`b`$ is of the same order as the width of an isolated kink.

In Fig. 5 we plot the measured nucleation rate versus the damping coefficient at fixed temperature. The nucleation rate is proportional to $`\eta ^1`$ for $`\eta 1`$ \[in agreement with (7)\] and appears to plateau for $`\eta 0`$. At low damping, however, direct measurement of the nucleation rate is problematic because kink-antikink collisions may result in single or multiple bounces rather than immediate annihilation .

We now turn to the lengthscales in the system. A histogram of distances between neighboring kinks and antikinks is well-approximated by an exponential with characteristic length $`(2\rho _k)^1`$. This simple form results from the cancellation of the tendency of paired kinks to be closer together than $`(2\rho _k)^1`$ with the opposite tendency of survivor kinks. In Fig. 6 we plot $`f(x)=`$(number of occurrences of separation $`(x,x+\mathrm{d}x)`$)$`/(L\mathrm{d}x)`$. We also construct the histogram for the separations of only paired kinks and antikinks. The dashed curve is the probability of being at $`x`$, averaged over the lifetime, for a Brownian motion killed at $`x=0`$ and at rate $`\mu `$ :

$$l(x)=N\mathrm{exp}(\nu x)=N\mathrm{exp}(\alpha \rho _kx).$$
(8)   
The classification of kinks into paired kinks and survivors, with the approximation that kinks have a constant probability (2) per unit time of non-recombinant annihilation, allows us to construct a macroscopic rate theory for the two densities $`n_p(t)`$ (paired kinks) and $`n_s(t)`$ (survivor kinks). The equation for $`n_p(t)`$ has a positive term due to nucleation and a negative term inversely proportional to the lifetime of pairs, (4). The terms in the equation for $`n_s(t)`$ correspond to processes III and IV in Fig. 3. Note that process II does not change the number of survivor kinks. We obtain

$`\dot{n}_p=`$ $`\mathrm{\Gamma }2b^1\alpha D(n_s+n_p)n_p`$ (9)   
$`\dot{n}_s=`$ $`D\alpha ^2(n_s+n_p)^2(n_p2n_s).`$ (10)   
The steady state solution of (10) gives the relationship (7) between $`\mathrm{\Gamma }`$ and the equilibrium kink density. Nonequilibrium dynamics are also correctly described: if $`\mathrm{\Gamma }=0`$, the paired density quickly decays and, for late times, $`\dot{n}_sn_s^3`$, in agreement with an exact result for the survival probability in the diffusion-limited reaction A$`+`$A$``$0 . While not exact, (10) illustrate that at least two coupled equations are necessary to capture the two timescales in the dynamics: no single rate equation can suffice.

We have benefited from discussions with Kalvis Jansons, Eli Ben-Naim and Vincent Hakim. Computations were performed at the National Energy Research Scientific Computing Center (NERSC), Lawrence Berkeley National Laboratory.