Composition optimization and deformation mechanism of CoCrMo alloy by molecular dynamics simulation

Abstract

Abstract: Molecular dynamics simulations were employed to construct CoCrMo alloy models with varying compositions, systematically investigating the effects of composition on stacking fault energy and lattice constant.Based on compositional optimization, criteria for selecting the optimal alloy composition were established.The results indicated that the lattice constant of the CoCrMo alloy increases monotonically with Mo content.When Mo content is held constant, variations in Cr content show no significant effect on the lattice constant.Furthermore, increasing Mo content markedly enhances the shear modulus of the alloy while reducing its intrinsic stacking fault energy, thereby improving the overall mechanical performance.The optimized alloy composition, Co₇₀Cr₂₆Mo₄, exhibits a plastic deformation mechanism dominated by intrinsic stacking faults, extrinsic stacking faults, and phase transformation during tensile loading.

Key words: CoCrMo alloy, composition optimization, molecular dynamic simulation, stacking fault

CLC Number:

TG146

LIU Fen-xia, JIA Jin-feng, LU Su-jun, REN Jun-qiang, LIU Jun-zhao. Composition optimization and deformation mechanism of CoCrMo alloy by molecular dynamics simulation[J]. Journal of Lanzhou University of Technology, 2026, 52(3): 1-7.

Add to citation manager EndNote|Reference Manager|ProCite|BibTeX|RefWorks

URL: https://journal.lut.edu.cn/EN/

https://journal.lut.edu.cn/EN/Y2026/V52/I3/1

References

[1] 孙国强,邢长军,姚春发,等.加氮对锻造CoCrMo合金微观组织和力学性能的影响[J].特殊钢,2022,43(1):90-92.
[2] LI H,SONG B,WANG Y,et al.Laser powder bed fusion process optimization of CoCrMo alloy assisted by machine-learning[J].Journal of Materials Research and Technology,2024,33:3901-3910.
[3] ÖGE M,KÜÇÜK Y,ÖGE T Ö,et al.Effect of boriding on high temperature tribological behavior of CoCrMo alloy[J].Tribology International,2023,187:108697.
[4] ATAPOUR M,SANAEI S,WEI Z,et al.In vitro corrosion and biocompatibility behavior of CoCrMo alloy manufactured by laser powder bed fusion parallel and perpendicular to the build direction[J].Electrochimica Acta,2023,445:142059.
[5] GLUDOVATZ B,HOHENWARTER A,THURSTON K V S,et al.Exceptional damage-tolerance of a medium-entropy alloy CrCoNi at cryogenic temperatures[J].Nature Communications,2016,7:10602.
[6] 马秀萍,李超.铸造过热度和热处理对CoCrMo合金显微组织的影响[J].材料工程,2014(3):66-70.
[7] 王庆良,张磊,董建东,等.锻造和铸造CoCrMo合金的摩擦学性能研究[J].徐州工程学院学报(自然科学版),2010,25(3):7-12.
[8] 綦才.医用CoCrMo合金的组织结构和力学性能研究[D].北京:中国石油大学,2021.
[9] WANG Q,ELTIT F,FENG R,et al.Nature of fretting corrosion products in CoCrMo hip implants from in vivo study to in vitro simulation[J].Materialia,2022,22:101433.
[10] RAHMOUNI K,BESNARD A,OULMI K,et al.In vitro corrosion response of CoCrMo and Ti-6Al-4V orthopedic implants with Zr columnar thin films[J].Surface and Coatings Technology,2022,436:128310.
[11] 陈建军.纳米孪晶在镍基高温合金中形成与变形机制的分子动力学模拟研究[D].兰州:兰州理工大学,2023.
[12] LU X,DONG C,GUO X,et al. Effects of grain size and temperature on mechanical properties of nano-polycrystalline Nickel-cobalt alloy[J].Journal of Materials Research and Technology,2020,9(6):13161-13173.
[13] 任军强,邵珊,王启,等.含氧纳米多晶α-Ti拉伸力学性能与变形机制的分子动力学模拟[J].金属学报,2024,60(2):220-230.
[14] 欧阳杰.层错能对镍钴基固溶体合金力学性能的影响及作用机理[D].杭州:浙江大学,2023.
[15] 陈建军,丁雨田,马元俊,等.分子动力学模拟不同层错能单晶Ni及其合金拉伸变形行为[J].稀有金属材料与工程,2023,52(9):3186-3197.
[16] 张哲峰,李克强,蔡拓,等.层错能对面心立方金属形变机制与力学性能的影响[J].金属学报,2023,59(4):467-477.
[17] BARUCCA G,SANTECCHIA G.Structural characterization of biomedical Co-Cr-Mo components produced by direct metal laser sintering[J].Materials Science and Engineering:C,2015,48:263-269.
[18] 边春华,杨伟杰,张维,等.FeCr相与AlCo相在AlCoCrCuFeNi高熵合金涂层摩擦过程中的作用分析[J].兰州理工大学学报,2023,49(2):9-16.