基于第一性原理的固体界面摩擦学性能高通量计算研究

基于第一性原理提出了自动构建计算构型-自动提交计算任务-智能分析计算数据的固体界面摩擦性能自动化计算方法,并通过并发-并行同时计算约1 000个计算任务,实现了固体界面摩擦性能的高通量计算. 以石墨烯/石墨烯滑动体系为例,测试了高通量计算方法的可靠性. 结果表明:通过该方法计算的势能面与文献中使用传统方法计算的势能面一致,摩擦系数也与试验结果相符合,从而验证了该方法的可靠性. 该方法能够极大地节约科研人员使用第一性原理研究固体界面摩擦性能所需的时间.      

氦团簇及氦间隙原子在钨中的稳定性研究

首先采用分子动力学方法研究了在钨中预存氦-空位团簇（He_nV₂₂）后氦原子结合能与氦-空位比的关系。研究发现:当氦-空位比小于4.5时,氦原子结合能随氦-空位比呈线性减小趋势;当氦-空位比大于4.5时,氦原子的结合能随氦-空位比出现剧烈振荡的现象,这种现象是由于钨中预存氦-空位团簇随机挤出位错环使体系能量骤降所导致的。与此同时,氦-空位团簇周围出现了一些处于亚稳态的fcc结构和hcp结构的钨。为了研究氦团簇周围压强对钨基体相变的影响,本文利用第一性原理对钨的三种结构进行了高压相变计算,发现静水压力不能使钨的三种结构互相转变。另外,通过对bcc钨和fcc钨中四面体间隙氦原子和八面体间隙氦原子电荷密度差的计算,发现bcc钨中四面体间隙氦原子的稳定性高于八面体间隙氦原子的稳定性,而在fcc钨中四面体间隙氦原子的稳定性弱于八面体间隙氦原子的稳定性。     

氦泡在bcc钨中晶界处成核长大的分子动力学模拟

钨(W)是潜在的聚变堆面向等离子体材料.聚变反应中产生的氦(He)不溶于金属W,并在其中易聚集形成He泡,使W基体发生脆化,从而导致W基体的性能发生退化.在前人工作的基础上,本文采用分子动力学研究了He泡在单晶bcc-W中以及bcc-W中∑3[211](110)和∑9[110](411)晶界处He泡形核长大初期的演化过程.结果发现,晶界处He泡的长大机制和单晶W中有所不同.单晶W中He泡通过挤出位错环促进长大.而He泡在∑3[211](110)晶界处的长大机制为:首先挤出并发射少量自间隙W原子,而后挤出1/2⟨111⟩位错线,随后,该位错线会沿晶界面上[111]方向迁移出去;在∑9[110](411)晶界处,He泡在我们的模拟时间尺度范围内没有观察到W自间隙子的发射和位错的挤出.     

Effects of Grain Boundary Characteristics on Its Capability to Trap Point Defects in Tungsten

As recombination centers of vacancies(Vs) and self-interstitial atoms(SIAs), firstly grain boundaries(GBs)should have strong capability of trapping point defects. In this study, abilities to trap Vs and SIAs of eight symmetric tilt GBs in tungsten are investigated through first-principles calculations. On the one hand, vacancy formation energy E~f_V rapidly increases then slowly decreases as the hard-sphere radius r_0 of the vacancy increases.The value of E~f_V is the largest when r_0 is about 1.38 ?, which is half the distance between the nearest atoms in equilibrium single crystal tungsten. That is, any denser or looser atomic configuration around GBs than that in bulk is helpful to form a vacancy. On the other hand, SIA formation energy E~f_(SIA) at GBs decreases monotonically with increasing the hard-sphere radius of the interstitial sites, which indicates that GBs with larger interstitial sites have stronger ability to trap SIAs. Based on the data obtained for GBs investigated in this study, it is found that the ability to trap Vs increases as the GB energy increases, and the capability of trapping SIAs linearly increases as the excess volume of GB increases. Due to its lowest GB energy and smallest excess volume among all GBs studied, twin GB ∑3(110)[111] has the weakest capability to trap both Vs and SIAs.     

单轴应力场下钨中氦扩散行为的分子动力学模拟研究

本文采用分子动力学方法研究了沿<100>及<111>晶向的单轴应变对钨中单个氦原子扩散的影响。结果表明,应变会使得金属钨材料发生相变,且引起相变的临界应变随温度升高而减小。相变起始的应变在达到抗拉强度的应变附近。计算结果表明,拉应变使得单个氦原子在钨中的扩散系数发生骤降,在不同应变下扩散系数变化平缓。沿<100>晶向氦扩散系数随应变的增大而线性减小,而<111>晶向则出现了震荡变化趋势。研究结果表明,沿<100>晶向应变达到+0.15%时阿纽列斯方程不再适用,而沿<111>晶向应变大+5%阿纽列斯方程仍然适用;沿<111>晶向随应变增加氦扩散激活能减小,说明应变使得单个氦原子在钨中迁移性增强。     

Structural Distortion and Defects in Ti_3AlC_2 irradiated by Fe and He Ions

Ti_3AlC_2 samples are irradiated in advance by 3.5 MeV Fe-ion to the fluence of 1.0×10~(16) ion/cm~2,and then are implanted by 500 keV He-ion with the fluence of 1.0×10~(17) ion/cm~2 at room temperature.The irradiated samples are investigated by grazing incidence x-ray diffraction(GIXRD) and transmission electron microscopy(TEM).GIXRD results show serious structural distortion,but without amorphization in the irradiated samples.Fe-ion irradiation and He-ion implantation create much more serious structural distortion than single Fe-ion irradiation.TEM results reveal that there are a large number of defect clusters in the damage region,and dense spherical He bubbles appear in the He depositional region.It seems that the pre-damage does not influence the growth of He bubbles,but He-ion implantation influences the pre-created defect configurations.