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shiling1813

新虫 (小有名气)

[求助] 势函数数值列表时的嵌入能和�?势能的数值是根据什么表达式生成的?

?????????????????????????????????
    Quantum Sutton-Chen????????????lammps?????????б?????????????????????????????????????
    ????????lammps?????????б?????????????????????rho?????????????????????λ??????
???????Sutton-Chen?????????????????????????Ir??Rh??????б???????lammps?????С?
    ????Sutton-Chen???????????????Ir??Rh??lammps?????????б????????????????????????????????????????д??word???????????????

1.?????Quantum Sutton-Chen???????????????ο???????????У?Kimura Y, Qi Y, Agin T C, et al. The Quantum Sutton-Chen Many-Body Potential for Properties of fcc Metals[J]. Csdrm.caltech.edu, 1998, 8(2-3):151-159.????
?????????б?????????????????????????????????????

2????lammps?????????????????????б?????г???????????????????????
????????Ir???????F(rho)?????????????????????
????????IrIr????????rho(r)?????
????????IrRh????????rho(r)?????
????????Rh???????F(rho)?????
????????RhRh????????rho(r)?????
????????RhIr????????rho(r)?????
????????Ir-Ir??????????????phi(r)*r?????
????????Rh-Rh??????????????phi(r)*r?????
????????Ir-Rh??????????????phi(r)*r?????

3.????????б?????j???????i?????????????????????????????????????
?????????б?????????????????????????????????????-1
????Ir????Ir????????????????????????????a=3.8344,m=6????????????б???????2??????е???????????????
????Ir????Rh????????????????????????????a=3.8164,m=5.5????????????б???????3??????е?????????????;

4.????????б???????????????????????????????????????????????r??????????????????????????????????F???????
?????????б?????????????????????????????????????-2
???????????????????б??е????????????i??????????????

5.????????б?????j???????i???????????????????????????????
?????????б?????????????????????????????????????-3
????????????????????б??е????????????i??????????????
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743873839

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老师,您好,我最近也想要用QSC函数在lammps里运行模拟合金体系,请问这个问题您现在解决了吗,能教一下我吗
2楼2022-09-17 15:49:24
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