Several Applications of Material Genome Method in Engineering Research 

Xinchun Lai*, Pengcheng Zhang1, Qinghua Zhang2, Tong Liu3, Bin Bai1, Chaoyang Zhang, Guangai Sun4, Tao Fa1, Wenlin Mo1, Rui Gao1, He Huang1,

1 Institute of Materials, Chinese Academy of Engineering Physics, Jiangyou, 621907, China

2 Institute of Chemical Materials, Chinese Academy of Engineering Physics, Mianyang, 621700, China 

3 China Nuclear Power Technology Research Institute, Shenzhen, 518031, China

4 Institute of Nuclear Physics and Chemistry, Chinese Academy of Engineering Physics, Mianyang, 621700, China

ABSTRACT: In this talk, several key engineering applications within the framework of materials genome from the Chinese Academy of Engineering Physics (CAEP) groups and their collaborators are reported. 

(1) Due to the excellent nuclear properties, uranium and its alloys possess an important strategic significance and are in great need of extensive researches. However, because of their complicated physical and chemical properties such as radioactivity, toxicity, high chemical activity, and poor mechanical properties, the preparation, manipulation, and application of uranium and its alloys are extremely troublesome and inefficient. To overcome these challenges, the following investigation of high-performance uranium alloys is performed within the framework of material genome. Firstly, the U-Nb-Ti ternary alloy with two-dimensional gradient is prepared by 3D printing method. U-Nb-Zr composition gradient film is fabricated using film co-deposition. Secondly, the high-throughput preparation of U-Nb binary alloys are carried out and the corresponding phase diagram is obtained. In addition, the fine microscopic structures of U-Nb binary alloys under various temperatures are studied by the neutron science platform of the China Mianyang Research Reactor (CMRR). In this platform, the samples could be measured in situ and in multi-scale with high-throughput and multiple parameters. Our work put an end to the long controversy on the U-Nb phase diagram with temperature ranging from 634 to 647 oC, which differs between the United States and the former Soviet Union group. Thirdly, U-Nb-Zr-Ti quaternary diffusion system are successfully prepared and three ternary composition gradient materials such as U-Nb-Zr were obtained. At last, the exploration of new uranium-based high entropy alloys is performed using high-throughput calculations and machine learning. Three kinds of uranium-based high entropy alloys are predicted theoretically and the UTiNbMoCr dual-phase high entropy alloys system is found in the experiment.

(2) The development of ATF (The Accident fault Tolerance Fuel) has attracted extensive attention after the Fukushima accident. The mainstream subject is the improvement of the thermal conductivity of fuel pellets. Within the framework of materials genome, the UO2-SiC pellets with high thermal conductivity are obtained from the highly accelerated preparation and characterization of UO2-based pellets, which is carried out on the high throughput preparation platform (simultaneously 100 samples/batch) and high throughput two-dimensional nonequilibrium thermal imaging characterization platform and analyzed using machine learning. Compared to UO2, the thermal conductivity of obtained UO2-SiC pellets was increased by 53.8% and 64.4% at room temperature and at 1200 oC, respectively. The performance of our UO2-SiC pellets under irradiation is also excellent from the test in the reactor. This work confirms the validity and efficiency of the material genome method in the development of new nuclear materials.

(3) Energetic materials are wholly evolved rather slowly due to their complex composition, meta-stableness, high sensitivity and risk. The widely used explosives, such as TNT, RDX, HMX and CL-20, could be counted by one's fingers in the past century. Efficiently developing new explosives with high energy, insensitivity, high adaptability, environmental-friendliness and low-cost is a huge challenge. Energetic Materials Genome Science Center, China Academy of Engineering Physics, made an active exploration of the highly efficient research and development of energetic materials using materials genome method. EM Studio 1.0, a genomic research software for energetic materials, was developed independently. It can efficiently search and screen new high-energy and low-sensitive explosive compounds. Taking highly energetic and low sensitive single- and condensed-ring explosives as examples, ICM-102 and ICM-104 with excellent calculated detonation performance were obtained. The detonation velocity, detonation pressure, impact and friction sensitivities of ICM-102 are 9169 m∙s-1, 34.3 GPa, >60 J and >360 N, respectively. For ICM-104, the detonation velocity, detonation pressure, impact sensitivity and friction sensitivity are 8551 m∙s-1, 29.8 GPa, >25 J and >360 N, respectively. It presents a good perspective of a broad application of the material genome method in energetic materials.

Keywords: Material genetic engineering; Uranium alloy; Nuclear fuel; Energetic materials