自旋极化氚的量子蒙特卡罗模拟
Quantum Monte Carlo simulation of spin-polarized tritium
摘要：
用扩散蒙特卡罗方法计算了自旋极化氚T $\downarrow$的零温基态性质。利用精确的{ \em ab initio} T $\downarrow$ -T $\downarrow$原子间相互作用势，我们研究了它的液相，从旋节点到凝固点以上的密度。液体的平衡密度明显高于先前的近似描述，并且$-3.664(6)$ K的平衡能量明显低于先前的近似描述。我们还研究了三种晶格在高压下的固相，发现六方晶系的晶格稍有优势。液-相变已被确定使用双切线麦克斯韦建设;在零温度下，散装氚冻结在$P=9(1)$巴的压力。
英文摘要：
The ground-state properties of spin-polarized tritium T$\downarrow$ at zero temperature are obtained by means of diffusion Monte Carlo calculations. Using an accurate {\em ab initio} T$\downarrow$-T$\downarrow$ interatomic potential we have studied its liquid phase, from the spinodal point until densities above its freezing point. The equilibrium density of the liquid is significantly higher and the equilibrium energy of $-3.664(6)$ K significantly lower than in previous approximate descriptions. The solid phase has also been studied for three lattices up to high pressures, and we find that hcp lattice is slightly preferred. The liquid-solid phase transition has been determined using the double-tangent Maxwell construction; at zero temperature, bulk tritium freezes at a pressure of $P=9(1)$ bar.
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