Structure analysis：

Table 1. Record the data and complete the table below. (2 marks)
Au-Pt structure
Initial

Final

1
 a> Compare the initial and final structure, describe the difference
between the two structures in terms of shape and atom
distribution, explain the reason for such differences.

The initial shape of the structure is regular and prismatic, with the distribution of
the Au and Pt atoms being random. The final structure is more spherical, and the
distribution of the Au and Pt atoms appears to have formed distinct layers, with a
core of Au, a layer of Pt, and a further outer layer of Au. This is likely due to the
diffusion due to the applied heat to the structure, allowing the individual atoms to
move to areas of higher stability.

1. Energy Analysis:

2
 a> Describe the trend of potential energy change in the first NVT
period, explain the reason for such trend?

a)

b> Describe the trend of kinetic energy change in the first NVT
period, explain the reason for such trend?

b)

c> Compare the trends of potential and kinetic energy shown on

the graph, which one is more directly reflecting the temperature
change?

c)

a> Describe the trend of potential energy change in the first NVT
period, explain the reason for such trend?

The potential energy in the first NVT period rapidly drops in the first 4000 fs,
before gradually rising for the rest of the time. The reason for this behaviour is
likely due to the diffusion due to the applied heat to the structure, allowing the
individual atoms to move to areas of higher stability.

b> Describe the trend of kinetic energy change in the first NVT
period, explain the reason for such trend?
3
Similar to the trend in potential energy, the kinetic energy in the first NVT period
rapidly drops within the first 4000 fs, but rises with a greater and more eraditc
gradient. The reason for this behaviour is likely due to the diffusion due to the
applied heat to the structure, allowing the individual atoms to move to areas of
higher stability.

c> Compare the trends of potential and kinetic energy shown on

the graph, which one is more directly reflecting the temperature
change?

The kinetic energy graph more directly reflects the change in temperature as
temperature is a measure of the average kinetic energy of the molecules and
atoms in a substance. Also, after the immediate drop in the energy level, the
kinetic energy rises at a constant rate, as the temperature was programmed to
follow.