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Abstract
From the point of view of overlapping interactions between the nearest neighbours, while considering the compression effect of each ion, an ionic overlap-compression model is founded and applied to lithium hydride. The repulsive potential and cohesive energy curves of the crystal are calculated by a one-parameter variational method. The obtained equilibrium lattice constant (3.865 a0), cohesive energy (− 218.82 kcal/mol), and bulk modulus (353 kbar) agree with experimental values surprisingly well. The calculated values of the equation of state also reach a good agreement with the experimental ones available below 40 kbar. A phase transition from NaCl to CsCl structure is predicted to occur around 0.85 Mbar, with a volume jump of about 6%.