<script type="text/javascript">
<!--
document.write('<div id="oa_widget"></div>');
document.write('<script type="text/javascript" src="https://www.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=undefined&type=result"></script>');
-->
</script>
doi: 10.1063/1.474775
Monte Carlo simulations of binary Lennard-Jones crystals with mole fraction x=0.5 are performed at constant temperature and pressure. In our symmetric model, the interactions between equal particles are the same (εDD=εLL and σDD=σLL). The interaction between D and L particles is changed by εDL=eεDD and σDL=sσDD. The parameters e and s represent interaction strength and distance, respectively, as deviations from the Lorentz–Berthelot mixing rules. Gibbs energies were calculated to determine the stable crystal structure as a function of e and s, separately. This resulted in demixing for e<0.93 and solid solutions for e>1, with a weak transition to a substitutionally ordered fcc at e>1.8. Variation of s resulted in various crystal structures: a CsCl structure for 0.8<s⩽0.95, NaCl structure for 0.6⩽s⩽0.8, ZnS structures with gradual transition to a double fcc structure for s<0.6. We conclude that small variations in the interactions between unlike particles in a mixture suffice to change the crystal structure completely.
citations This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | 22 | |
popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network. | Average | |
influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Top 10% | |
impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Average |