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Prediction of a Very Hard Triclinic Form of Diamond

Published online by Cambridge University Press:  10 February 2011

G. Benedek ,
M. Facchinetti ,
L. Miglio  and
S. Serra
G. Benedek
Affiliation:
Istituto Nazionale di Fisica della Materia, Dipartimento di Fisica, Universita' di Milano, via Celoria 16, 1–20133 Milano (Italy)
M. Facchinetti
Affiliation:
Istituto Nazionale di Fisica della Materia, Dipartimento di Fisica, Universita' di Milano, via Celoria 16, 1–20133 Milano (Italy)
L. Miglio
Affiliation:
Istituto Nazionale di Fisica della Materia, Dipartimento di Fisica, Universita' di Milano, via Celoria 16, 1–20133 Milano (Italy)
S. Serra
Affiliation:
Istituto Nazionale di Fisica della Materia, Dipartimento di Fisica, Universita' di Milano, via Celoria 16, 1–20133 Milano (Italy)
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Abstract

In a theoretical search for new hypotetical sp3-bonded carbon structure containing five-fold rings as a possible result of fullerene transformation under pressure, we have found a triclinic form of diamond with 16 atoms per unit cell which we called tcl-16. We have calculated the ground state structure, the cohesive energy, the bulk modulus and the electronic density of states by means of tight binding molecular dynamics (TBMD). Finally we have compared the phonon spectra at F to existing Raman data for a non-cubic- phase of diamond.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 351
Copyright
Copyright © Materials Research Society 1996

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References

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