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Adequate design of engineered barriers, including canister, buffer and backfill, is important for the safe disposal of high-level radioactive waste. Three-dimensional computer simulations were carried out under different condition to examine the thermal and mechanical behavior of engineered barriers and rock mass. The research looked at five areas of importance, the effect of the swelling pressure, water content of buffer, density of compacted bentonite, emplacement type and the selection of failure criteria. The results highlighted the need to consider tensile stress in the outer shell of a canister due to thermal expansion of the canister and the swelling pressure from the buffer for a more reliable design of an underground repository system. In addition, an adequate failure criterion should be used for the buffer and backfill.