The effects of pressure on structural, elastic, electronic, and vibrational properties of NaSe are studied using the SIESTA method. The dimensionless ratio, bulk modulus, elastic constants, Shear and Young modulus, and Poisson‘s ration are obtained for each phase. NaSe shows phase transitions from the P6₃/mmc phase (T = 0 K, P = 0) to the Cmcm phase at 10 GPa and from this phase to the Pmmm phase at 22 GPa. High pressure results in an improvement in resistance towards volume and shape change. Elastic constants evaluation indicates that the P6₃/mmc phase and the Cmcm phase of NaSe is mechanically stable. The B/G ratios of NaSe phases are also examined. It is found that NaSe has great ductility, however as pressure increases the ductility of NaSe decreases. Electronic and vibrational computation and analysis reveal that the P6₃/mmc phase and the Cmcm phase of NaSe demonstrate metallic character and both phases are dynamically stable.

使用SIESTA方法研究了压力对NaSe的结构，弹性，电子和振动特性的影响。获得每个相的无因次比，体积模量，弹性常数，剪切模量和杨氏模量以及泊松比。NaSe显示了在10 GPa时从P6 ₃ / mmc相（T = 0 K，P = 0）到Cmcm相的相变以及在22 GPa时从该相到Pmmm相的相变。高压导致对体积和形状变化的抵抗力的改善。弹性常数评估表明P6 ₃NaSe的/ mmc相和Cmcm相在机械上稳定。还检查了NaSe相的B / G比。发现NaSe具有良好的延展性，但是随着压力增加，NaSe的延展性降低。电子和振动计算与分析表明，NaSe的P6 ₃ / mmc相和Cmcm相表现出金属特性，并且两个相都是动态稳定的。