Disordering and H-embrittlement of Pb(110) surface using embedded atom method and molecular dynamics
- Karimi, Majid
- Oct 1, 1991.
- Physical Description:
- 1 electronic document
- Restrictions on Access:
- Unclassified, Unlimited, Publicly available.
- The dynamics and structure of the crystal melt interface are of great importance in crystal growth, melting, and other properties of the solid-liquid interface. The Embedded Atom Method (EAM), a semiempirical method developed by Daw and Baskes for determining the energetics of atoms in a bulk environment, is a useful method in the computer simulation. The EAM functions of PB in conjunction with the MD code are employed to study melting and disordering of the Pb(100) surface. The EAM functions are fitted to the bulk experimental data at zero temperature, and it is not clear if it will behave correctly at higher temperatures. In fact, it is shown that use of a similar type of potential at higher temperatures might result in a negative coefficient of thermal expansion. The primary purpose here is to perform MD simulation combined with the EAM functions of PB to study melting of the Pb(100) surface. This provides an accurate test of the EAM functions at higher temperatures. In particular, we calculate the two dimensional structure factor, the two dimensional distribution function, and density profile as a function of temperature up to the melting point of lead.
- NASA Technical Reports Server (NTRS) Collection.
- Document ID: 19920006651.
Accession ID: 92N15869.
Alabama Univ., Research Reports: 1991 NASA(ASEE Summer Faculty Fellowship Program; 5 p.
- No Copyright.
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