Surface Science 572 (2004) 439–448

www.elsevier.com/locate/susc

Temperature dependence of atomic relaxation

and vibrations for the vicinal Ni(9 7 7) surface:
a molecular dynamics study
Jianyu Yang a, Wangyu Hu a,*
, Huiqiu Deng a, Dongliang Zhao b

a
Department of Applied Physics, Hunan University, Changsha 410082, China
b
Central Iron and Steel Research Institute, Beijing 100081, China

Received 30 March 2004; accepted for publication 16 September 2004

Available online 2 October 2004

Abstract

Using molecular dynamics simulations and a modified analytic embedded-atom method (MAEAM), the relaxations
and vibrations of Ni(9 7 7) surface are studied in the temperature range of 100–1500 K, The calculated results for the
temperature dependence of phonon frequencies, line-width and the mean square amplitude show that the anharmonic
effects are small for temperatures up to 900 K. The calculated interlayer separation for the first and second surface
decreases, and the distance along the x direction increases between the topmost and second surface, with increasing tem-
perature. In addition, the calculated layer structure factor indicates that the Ni(9 7 7) surface is well ordered and does
not premelt up to a temperature of 1700 K.

2004 Elsevier B.V. All rights reserved.

Keywords: Nickel; Molecular dynamics; Surface relaxation and reconstruction; Vicinal single crystal surfaces; Electron density,
excitation spectra calculations

1. Introduction sive investigations since they can provide an

A vicinal surface is a surface with high Miller
indices and exhibits a periodic succession of ter-
race and steps of monoatomic height. The study
of these surfaces is presently the subject of inten-
*
Corresponding author.
E-mail address: wyuhu@hnu.cn (W. Hu).
appropriate substrate for growing nanostructures
[1]. The dynamical properties of stepped surfaces
have been studied by many surface science tech-
niques. Using the inelastic He atom scattering
technique, Witte et al. [2] studied the effects of sur-
face steps on the surface vibrational spectra of
Cu(2 1 1) and Cu(5 1 1), and Niu et al. [3] studied
the dynamics of Ni(9 7 7) [3].

0039-6028/$ - see front matter
2004 Elsevier B.V. All rights reserved.
doi:10.1016/j.susc.2004.09.027
440 J. Yang et al. / Surface Science 572 (2004) 439–448

Various theoretical methods employ the slab inica [11] calculated the surface phonon spectral
model [4] to calculate the phonon spectrum and densities for stepped (2 1 1) surface of Cu.
phonon dispersion curve of surfaces. The phonon Since experimental data for surface phonon fre-
frequencies are obtained via diagonalization of a quencies [3] and another theoretical calculation [9]
dynamical matrix. Eigenvalues of the dynamical are available on Ni(9 7 7), in this paper we use the
matrix, obtained at each allowed point of the sur- MD method and MAEAM potential to calculate
face Brillouin zone, serve to construct phonon dis- the temperature dependence of the surface relaxa-
persion curves. The dynamical matrix is computed tion, phonon spectrum, mean square displacement
directly from semi-empirical [5,6] or ab initio [7] of atoms, and the layer structure factor for the
potential. However, the method using semi-empir- stepped (9 7 7) surface of Ni up to 1700 K, which
ical potential describes multilayer relaxations for is only 60 K below the bulk melting point. Present
stepped surfaces only in terms of interlayer relaxa- calculation is carried out for much higher temper-
tion, ignoring the geometry of the surface [5]. Un- ature than real space Green
s function approach
like flat surfaces, vicinal surfaces relax in two [9].
directions, since the existence of steps at the sur-
face leads to broken symmetry in both these direc-
tions. The changes in the registries of the atoms are 2. Simulation approach
of importance, since they affect the changes in the
bond lengths between the atoms in the regions of 2.1. Analytic EAM potential
low coordinations. Because of the expensive com-
putation, the first principles calculation can only The EAM describes the total energy Et of any
be performed on the vicinal surfaces whose terrace structure as the sum of three terms, a many-body
width is less than five atoms [8]. term depending on the local electron density, a
Another harmonic approximation is the real two-body term depending purely on interatomic
space Green
s function method, where the surface distances, and a modification term to correct for
is treated as a perturbation of the bulk lattice. This the assumption of the linear superposition of
method provides the information about the sur- atomic electron density in the original EAM [12–
face phonon density of states and permits a clear 15]:
discrimination for the surface localized modes X 1X X
and surface resonances. Using the Green
s func- Et ¼ F ðqi Þ þ /ðrij Þ þ MðP i Þ
tion method with the EAM potential, Rahman i
2 i;j i
and coworkers [9,10] calculated the local vibra- for i 6¼ j; ð1Þ
tional densities of (9 7 7) for Ni and (2 1 1), (3 3 1),
(5 1 1) for Cu. In addition to phonon frequencies, where the local electron density qi and its second
the Green
s function has also been used to calcu- order Pi are determined by a superposition of indi-
late the mean square vibrational amplitude of vidual atomic electron densities f(rij):
atoms, the surface specific heat and other thermo- X
dynamic quantities. q¼ f ðrm Þ; ð2Þ
m
A method based on the slab model that has not
been used extensively for calculating the surface X
P¼ f 2 ðrm Þ; ð3Þ
phonons of stepped surfaces is the molecular
m
dynamics (MD) technique. With the MD method,
the phonon spectrum is obtained by Fourier trans- where m is the number of the neighbor atoms. The
formation of the autocorrelation function of atom- atomic electron density was described by the func-
ic velocity. The calculations are not limited to the tion f(r),
harmonic approximation and can study the influ-
r 4:7  r
r 2
ence of temperature on the phonon spectrum. f ðrÞ ¼
1 ce
; ð4Þ
Using the MD method and a F–S potential, Mar- r rce
r1
 J. Yang et al. / Surface Science 572 (2004) 439–448 441

where r1 is the equilibrium nearest neighbor atomic Table 1

distance, f(r) is truncated at rce, rce = r4 + 0.75 Æ The input physical parameters for Ni, a is in nm, Ec and E1f in
eV and Cij in GPa
(r5
r4), r4 and r5 are the fourth and fifth neighbor
distance for a perfect crystal, respectively. a Ec E1f C11 C12 C44
The energy modification term is empirically 0.351566 4.44 1.71 261.2 150.8 131.7
taken as
( "   2 #)
P C11, C12, C44 The input physical parameters and
MðP Þ ¼ a 1
exp
104 ln ; ð5Þ
Pe calculated model parameters for Ni are listed in
Tables 1 and 2, respectively.
where Pe is its equilibrium value. For fcc metal, The structural stability, surface
The embedding functions of F(q) take the same energy, melting pint, heat of fusion, thermal
forms as those used by Johnson [16], expansion, point defects and lattice dynamics of
    n eight fcc metals (Ag, Al, Au, Cu, Ni, Pb, Pd, Pt)
q q
F ðqÞ ¼
F 0 1
n ln  ; ð6Þ are studied, and the paper will be published else-
qe qe
where recently. For example, the calculated melt-
where F0 and n are model parameters, qe is the ing point and heat of fusion of Ni are 1760 K
equilibrium electron density. and 17 kJ/mole, respectively, which are close to
A Morse-like pair potential is proposed in the the experimental data of 1726 K and 17.47 kJ/mole
frame of our modified analytic embedded-atom [17]. In addition, the potential gives a kind of
method (MAEAM). The proposed pair potential description for many-body interaction and can dis-
/(r) is tinguish the difference between atomic interaction
     in the bulk and near the surface without any addi-
r r tional parameter. Our group
s previous EAM
/ðrÞ ¼ k 0 þ k 1 exp 1
þ k 2 exp 2 1

r1 r1 model has also been used to study another surface
     
r r properties, including surface segregation [18], sur-
þ k 3 exp 3 1
þ k 4 exp 4 1

r1 r1 face phonons dispersion [19].

r 
1
þ k
1 exp
1 ; ð7Þ 2.2. Molecular dynamics simulation method
r
where ki are the potential parameters. In the pre- In the present MD simulations, the six-value
sent model, the atomic interactions up to the third Gear predictor-corrector algorithm, with a time
neighbor distance are considered, /(r) is truncated step of 5 fs is employed. We perform a constant
between the third and the fourth neighbor dis- temperature, constant pressure (NPT) simulation
tance, rc = r3 + 0.75 Æ (r4
r3). At this point, the for a bulk system to calculate the lattice constant
pair potential and its slope are zero, i.e. at that temperature. The surface system is then cre-
/ðrc Þ ¼ 0; /0 ðrc Þ ¼ 0: ð8Þ ated with the lattice constant corresponding to the
temperature of interest. The metal model consists
All the model parameters are determined ana- of 161 layers with each of 80 atoms in which peri-
lytically by fitting the properties of metals, such odic boundary conditions in x and y direction
as lattice constants a, cohesive energy Ec, monova- and free boundary conditions in z direction are per-
cancy formation energy E1f, and elastic constant formed. Under the conditions of constant volume

Table 2
EAM model parameters for Ni, n is dimensionless, F0, a and ki are in eV
n F0 a (10
5) k0 k1 k2 k3 k4 k
1
1.02 2.841
3.587
52.932
31.481
24.312 21.048
23.276 110.760
442 J. Yang et al. / Surface Science 572 (2004) 439–448
and constant temperature (NVT), this surface sys-
tem is equilibrated to the desired temperature.
Afterwards, the system is left undisturbed in much
longer run constant-energy simulation during
which the coordinates and velocities of the atoms
are computed. The vibrational dynamics can be ex-
pressed through the power spectrum S(m) obtained
*
by the Fourier transform of the velocity vj ðtÞ auto-
correlation function [8]. A projected local spectral
density of phonons (PLSDP) is obtained from tem-
poral Fourier transform of the layer-averaged
velocity autocorrelation functions according to [20]
Z " # 2
 XNs * 
 0  tion for all surface atoms, and along the x direc-
gaa ðQk ; xÞ ¼  eixt eiQk Rj vja ðtÞ dt ; ð9Þ
 j¼1
 tion for the step atoms, the stepped surfaces
where gaa is the spectral density for displacements
along direction a (a = x, y, z) of atoms in layer s, Ns
is the number of atoms in that layer, Qk is the two-
dimensional wave-vector parallel to the surface, R0j
is the equilibrium position of atom j whose veloc-
ity is vj. The raw spectrum obtained according to
the above equation is smoothed by convoluting it
with a Gaussian function of width d, which elimi-
nates any noise caused by the finite number of
terms in the above summations.
2.3. Surface geometry
The ideal lattice termination of the (9 7 7) sur-
face of a fcc crystal and the surface Brillouin zone
are shown in Fig. 1. The (9 7 7) surface termination
is a 7.01 miscut of the (1 1 1) surface. It consists of
eight atomic row wide (1 1 1) terraces separated by
(1 0 0) monatomic steps. In the calculations, we use
7.01°
[977]
[111]
[100]
Fig. 1. Geometry of Ni(9 7 7) surface and the surface Brillouin zones. The surface consists of eight-atom (1 1 1) terrace separated by
single-atom (1 0 0) step. The black circles denote step edge atoms.
a coordinate system with z-axis perpendicular to
the macroscopic surface, the x coordinate along
½14 9 9 perpendicular to the step-edge atoms, and
y coordinate along ½0
1 1 parallel to the steps.
The surface Briilouin zone belongs to a centered
rectangular type.
3. Results and discussion
3.1. Relaxation
Due to the loss of neighbors along the z direc-
relax in both x and z directions, leading to different
interlayer separations (z component relaxation)
and interlayer registries (x component relaxation)
at and near the surface, compared to the bulk.
Experimental and theoretical studies [10,11] have
shown that the stepped surfaces undergo large
and oscillatory multilayer relaxations and persist
for several layers. Fig. 2 shows the calculated dis-
placement field for (9 7 7) surface at 0 K. All terrace
atoms except those in the corner chain (CC) under-
go significantly large inward relaxations, while the
corner atoms are found to relax outwards. For
the stepped surface with eight-atom-wide terraces,
the prominent outward relaxation is found for
Dd89, which is for the least undercoordinated sur-
face atoms, with coordination number 10 that is
the last one exposed to the vacuum. The calculated
interlayer separations and registries for the (9 7 7)
surface are presented in Fig. 3 and Table 3. The
present calculations show the changes in interlayer
S
Γ
X
 J. Yang et al. / Surface Science 572 (2004) 439–448 443

Z a periodically oscillatory relaxation pattern, with

1TC SC exponentially decreasing of amplitude. At the
X same time, the largest interlayer relaxation occurs
BNN 6TC 5TC 4TC 3TC 2TC
for CC-BNN. Similar result for Cu(17 1 1), with
9-atom-wide terraces, has been obtained by Rah-
CC man et al. [21]. Table 3 shows that the step edge
atoms shorten the distance to their nearest neigh-
Fig. 2. Side view of the Ni(9 7 7) surface. The relaxation pattern
of the atom is indicated by arrows. All atomic displacements bors to maximize their effective coordination.
have been magnified compared with the interatomic distance. Our calculations for interlayer registries relaxation
The labeling of the eight terrace atomic row is: SC (step chain), between SC and CC display expansion, whereas
nTC (n = 1, 2, . . ., 6) (terrace chain), CC( corner chain), BNN the registries relaxation between SC and BNN dis-
(bulk nearest neighbor) denotes a close-packed atomic row in
play contraction, which is just contrary to Rah-
the first vicinal atomic layer in which atoms have the BNN
coordination. man
s calculation [9]. The present calculated
results produce a vortex-like structure, is similar
to Prévot
s description [22] on Cu(19 1 1), where
the terrace width is similar to (9 7 7) surface. The
30
variations of the interlayer distance as a function
of temperature are also studied. The calculated
f(x)=54.57×exp(-0.07x)-0.378
20
values of the separation between SC and 1TC,
1TC and 2TC, CC and BNN are presented in
10 Table 4 for several temperatures. The decrease of
∆d L,L+1(%)

interlayer separation between SC and 1TC with

0
increasing temperature leads to a negative thermal
expansion coefficient. The distance between inner
-10 terraces is nearly temperature independent,
whereas the interlayer distance between CC and
-20 BNN expands rapidly with increasing tempera-
ture. Similar features have also been encountered
-30 on Cu(19 1 1) [22], Prévot explained the phenome-
0 20 40 60 80 non by considering the correlation between the
Layer number atomic displacement. As having present in Fig. 2,
Fig. 3. Multilayer relaxation of Ni(9 7 7) surface at 0 K, with the
the distance between a step edge atoms and 1TC
oscillatory nature of the relaxation pattern and exponentially is contracted on T = 0 K. With increase of temper-
decreasing amplitude. ature, one can expect a diminution of this contrac-
tion, which compensates for the expansion of
interlayer distance between SC and 1TC. In Fig.
separations, from bulk-terminated configurations, 4, the interlayer registry relaxation between SC
to persist for a large number of layers and predict and 1TC is plotted. It is clear that the distance

Table 3
Interatomic distances in Å along the x, y, z directions between a step atom and the neighboring terrace, corner and bulk neighbor
atoms for the relaxed surface and a corresponding atom in the bulk
Surface Bulk
Dx Dy Dz d Dx Dy Dz d
SC-1TC 2.089 1.2430 0.1966 2.4388 2.1367 1.2430 0.2624 2.4858
SC-CC 1.7581 0.0 1.6769 2.4296 1.6723 0.0 1.8390 2.4858
SC-BNN 0.3938 1.2430 2.0194 2.4038 0.4644 1.2430 2.1020 2.4858
444 J. Yang et al. / Surface Science 572 (2004) 439–448

Table 4
Temperature dependence of the interlayer distance for the (9 7 7) surface along the z direction in units of Å
0 100 300 500 700 900 1100 1300 1500
dSC–1TC 0.197 0.196 0.195 0.193 0.191 0.189 0.189 0.189 0.189
d1TC–2TC 0.254 0.255 0.255 0.256 0.256 0.258 0.257 0.258 0.260
dCC–BNN 0.342 0.343 0.347 0.353 0.356 0.365 0.368 0.374 0.387

2.20 10
SC
1TC
2.18 8 2TC
CC

<U 2 > (10 Å)

2.16
bulk

-2
6
Distance ( Å)

2.14 4

x
2.12
2

2.10
0

2.08
0 300 600 900 1200 1500 8

T(k)
<U 2 > (10 Å)
-2

6
Fig. 4. Temperature dependence of the distance between SC
and 1TC along x direction. 4
y

expansion increases nonlinearly with increasing

temperature, in accordance with the anharmonic 0

feature.
8
<U 2 > (10 Å)
-2

3.2. The mean square vibrational amplitude 6

z

In order to investigate the anharmonicity in de- 4

tail, it is necessary to consider the mean square
amplitude hu2i, which increases linearly with tem- 2
perature in a strictly harmonic system. In Fig. 5,
the calculated mean square vibrational amplitude 0
0 300 600 900 1200 1500
for SC, 1TC, 2TC, CC and bulk atoms in x (per-
pendicular to the step-edge), y (parallel to the T(K)
step-edge), and z (perpendicular to the surface) Fig. 5. Temperature dependence of the mean square vibra-
direction are plotted. Our MD simulation discards tional amplitude for SC, 1TC, 2TC, CC and BNN atoms along
the diffusive or evaporative atoms, which can pro- x (perpendicular to the step-edge), y (parallel to the step-edge),
duce a large increase of hu2i. The calculated bulk and z (perpendicular to the surface) direction.
mean square vibrational amplitude is agreement
with the measured value (0.6 · 10
2 Å at 400 K for the surface atoms reduces the restoring force
compared to 0.64 · 10
2 Å at 370 K from inelastic in the surface compared to the bulk, consequently
neutron scattering [23]). The loss of coordination the hu2i being larger. Several results stand out
 J. Yang et al. / Surface Science 572 (2004) 439–448
from the calculations. Firstly, the hu2i in the x and
y direction are larger for the SC atoms than for the
inner layers, and the hu2i in the y direction for all
terrace atoms are almost identical. It can be ex-
plained that the undercoordinated atoms should
be more loosely bound. It is well known that the
coordinate is less for SC atoms than for all other
inner atoms, whereas all terrace atoms have identi-
cal coordinates. Secondly, the hu2i in the z direc-
tion are much larger for all terrace atoms than
for SC atoms. This is a distinctive feature of this
crystallographic orientation that was first encoun-
tered in simulations of Al(1 1 0) and can be ex-
plained by the soft channel [24]. Since the (9 7 7)
surface is very open, the atoms in all terraces have
natural channels of oscillation perpendicular to the
surface and directed toward the vacuum, then the
terrace atoms (especially for the CC atoms), have
bigger space to move back and forth along these
channels. On the other hand, the vacuum acts as
a hard wall and limits the mobility of SC atoms
outward. Thirdly, the ratio between hu2i for SC
and for bulk atoms rapidly increases for tempera-
tures is above 900 K, the result are in accord with
the experimental result of Cao and Conrad [25],
who found the ‘‘harmonic regime’’ of Ni(1 0 0) is
T < 900 K. The calculated hu2i show that the mean
square vibrational amplitudes (hu2x i þ hu2y i þ hu2z i)
for SC atoms increase at a rate of 10.4 · 10
5 Å2/
K in the temperature range of 100–900 K, and at
23 · 10
5 Å2/K for 900–1400 K. The correspond-
ing rates for the terrace atoms (i.e. 1TC, 2TC
and CC atoms) drop to about 8.5 · 10
5 Å2/K
and 18.0 · 10
5 Å2/K, and for the bulk atoms
drops to 5.3 · 10
5 Å2/K and 8.2 · 10
5 Å2/K.
These values show the amplitude for SC atoms
grows more rapidly, whereas the amplitude for ter-
race atoms increases at almost equal ratio.
3.3. Phonon spectra and line-width of Ni(9 7 7)
surface at 300 K
Fig. 6(a) shows the PLSDP for the first three
surfaces and bulk atoms at 300 K for Y points of
surface Brillouin zone. The low-frequency part of
the calculated spectrum for SC atoms shows a
step-localized mode at 3.7 THz with mainly X
and Z polarization, in agreement with the HAS
445
experiment [3] for the surface Rayleigh modes at
3.6 THz. The step-localized mode is much softer
compared to our calculated Rayleigh mode of
the Ni(1 1 1) surface, which has a zone edge fre-
quency of 4.3 THz in M point. The softening
may contribute to the effect of charge smoothing
near steps and the relaxation along x direction,
which leads to the softening of interlayer force
constant for (9 7 7) as compared to the (1 1 1) sur-
face, For SC atoms, another surface mode is polar-
ized along z direction, with a frequency of 5.2 THz.
For 1TC and 2TC atoms, the calculated results
show a low-frequency mode with X and Z polari-
zation both at 4.4 THz, which are similar to Kara
s
calculation [9]. For SC, 1TC and 2TC atoms, we
have also computed a high-frequency mode polar-
ized along y direction at about 8.5 THz, which is
less than the high frequency of 9.5 THz for the
bulk. The softening of the high-frequency mode
can contribute to a decrease in the coordination
of surface atoms, which reduces the interlayer dis-
tances of the first three surfaces. Another interest-
ing feature is that the PLSDP at Y points for 1TC
and 2TC atoms is very similar. It can be explained
that the terrace atoms have same coordinates.
Fig. 6(b) shows the PLSDP for X point at
300 K. Perpendicular to the steps, since the surface
Brillouin zone is short, the mode structure is more
complicated and more peaks emerge. The lowest
frequency mode at X point is mainly transverse
polarized mode with a frequency of 0.96 THz,
which is in consistent with lattice dynamical calcu-
lation [27]. The surface Rayleigh mode (polarizing
along z direction) is not obviously softening as
compared to the terrace atoms because, the ter-
races being parallel to the steps are undisturbed.
In addition, the PLSDP for C point at 300 K is
also calculated. HAS experiment [3] showed two
step induced modes, with the frequency of
1.15 THz and 1.62 THz, respectively. Our calcu-
lated results reveal a mode polarized in the x direc-
tion with the frequency of 1.30 THz, and another
mode mainly polarized in the z direction with the
frequency of 1.63 THz, which are in reasonable
agreement with the experiments. It should be
pointed out that HAS experiment only finds those
modes polarizing in perpendicular to the step edge
or normal to the surface.
446 J. Yang et al. / Surface Science 572 (2004) 439–448

SC atom x SC atom x
y y
z z

1TC atom 1TC atom

PLSDP(arb. unit)

2TC atom 2TC atom

Bulk atom Bulk atom

0 2 4 6 8 10 0 2 4 6 8 10 12
ν(THz)
(a) Y point (b) X point

Fig. 6. PLSDP for the first three layers and bulk of the (9 7 7) surface at 300 K. (a) Y point, (b) X point. The first layer corresponds to
SC atom, the second layer to 1TC atom and the third layer to 2TC atom.

Previous calculations of the phonon line-widths
on flat surfaces with EAM were performed by
Yang and Rahman [26] and by Al-Rawi et al.
[20]. These simulations indicate that the presence
of the surface enhances the bulk line-widths. We
start by evaluating the line-width associated to
the step-localized mode at Y points as a function
of the temperature. The line-width is defined as
the width at half maximum of the Rayleigh peak.
With the increasing of temperature, some new
modes appear due to phonon–phonon interac-
tions, which make the calculation of the line-width
challenging [28]. In present calculation, the line-
width of step mode is computed up to temperature
 J. Yang et al. / Surface Science 572 (2004) 439–448 447

3.8 1.0 1.0

freq
3.6
linewidth
0.8
0.8

Line-width (THz)
3.4 X
ω (THz)

0.6
0.6
Y
3.2

sl(q)
3.0 0.4
0.4

2.8 0.2
0.2
2.6
0.0
0 200 400 600 800 1000 0.0
T(K) 0 200 400 600 800 1000 1200 1400 1600
T(K)
Fig. 7. Temperature-dependent frequency and line width of the
step-localized mode for Ni(9 7 7) surfaces. Solid circle denote Fig. 8. The surface structure factor for the SC atoms as a
the frequency of surface phonon and hollow circle denote the function of temperature.
line-width of the surface phonon.

factor for qy decrease much more rapidly with tem-

perature than for qx, which shows that the disorder
of 900 K. Note that in Fig. 7, there is a sudden
of the first layer is mainly induced by the atomic
large decrease in the phonon frequency of step
diffusion along the x direction (real space). The
mode at about 900 K. It shows that at this temper-
calculated layer structure factor s (s = s(qx) + s(qy),
ature the Ni(9 7 7) surface displays effects of en-
for (9 7 7) surface, it is equal to 0.772) displays that
hanced surface anharmonicity.
the surface anharmonicity of atom motion for
Ni(9 7 7) surface is a little stronger than for
Ni(1 1 1) surface, which layer structure factor is
4. Surface order
1.07 at the temperature of 1700 K. Since the calcu-
lated layer structure factor is greater than 0.5 [14].
When the surface disorders, it loses its long-
It can be concluded that Ni(9 7 7) is well ordered
range translational order. When it melts, its
and does not permelt up to 1700 K.
short-range orientational order will be lost. In
order to study the order change at the surface
and the temperature effects, we calculate the layer 5. Conclusion
structure factor as defined by
* + 2 In this paper, the anharmonic effects on
 1 X 
 *
 Ni(9 7 7) is investigated. The relaxations and vibra-
S l ðqÞ ¼  e
i
qR  ; ð10Þ
 N l i2l  tions of surface for Ni(9 7 7) surface, in the temper-
ature range of 100–1500 K, were determined by
where Sl(q) is a measurement of the order in the nu- molecular dynamics with an analytic embedded-
clear positions along q in layer l, N is the number of atom method. The calculation of the atomic posi-
atoms in the layer l, and hÆi denotes the ensemble tions at 0 K indicates that the step edge and all
averages. q is the two dimensional h reciprocal i lattice terrace atoms, relax towards the bulk, whereas
vector, in the x direction qx ¼ 0; pffiffiffiffiffi 8p
; 0 , and in the corner atoms relax in the opposite direction,
h pffiffi i358a result in vortex-like displacement field structure.
the y direction qy ¼ 2 a2p ;
pffiffiffiffiffi
4p
358a
; 0 , a is the lattice Another feature, which differ from flat surface, is
constant at calculated temperature. that the interlayer separation between the first
The Sl(q) for the SC atoms as a function of tem- and the second surface decreases with increasing
perature for q both along x and y direction is plot- temperature, whereas the interlayer separation for
ted in the Fig. 8. It is obvious that the structure inner terrace is nearly temperature independent.
448 J. Yang et al. / Surface Science 572 (2004) 439–448
The calculated temperature dependence of pho-
non frequency is in agreement with experiment [3],
the calculated line-width and the mean square
amplitude display significant deviations from har-
monicity for temperature above 900 K. In addi-
tion, the calculated layer structure factor display
that the anharmonic effects for Ni(9 7 7) surface is
a little stronger than for Ni(1 1 1) surface and the
Ni(9 7 7) does not premelt.
Acknowledgment
This work is financially supported by the
‘‘Trans-Century Training Programme Founda-
tion’’ for the Talents of the Ministers of Education
of China and NSFC (No. 50371026).
References
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