" '&!(% #$   Swzz»³¶´@;H0Iz~東京大学大学院工学系研究科マテリアル工学専攻

 ÔÞAußÚ¡ÛËHKÑH92BÞLi3PO4ßnWÚÆËH92BÞLißÚ¡/µ¢Ï!ÅP¯CDH ¬È-,[1, 2] ¼x!Ú¡Ö# Úo d`)f

Î°®, 2 [ Úo©/_ ,&-* r/É,CDHaX,$Au Ú¡ T.+>:4IÞNißÚ¡/¬¼x! 3 [ CDH,[3]-* ÅP¯CDH!Úod`' nWÚÆË]Ð,!nWÚÆËÚ¡ ­ÜÍ\ , Li 13K^ ub ÒÄ,- +aXe« «Æ!ex74MI 6AEJM6FK),Æ Ä, |¥×«ÊÞDensity functional theory; DFTßq·Ne«Ç¹!{Ý<M8g.¦&,) ?GCM8/¬, £Ë/ $R¨, v sgfÁ,Y "Li3PO4 QLi  §bØt[4, 5](Ni Ú¡ ÕlÌÚoLi k²ÓZy[3]!{Ý¾)NÃ, ¢Ï½(exL13K a ÆÛË(­Ü/j%¢Ï Æ ±°}!Ç¹Ó Âw,&OÉ ¼x aXe««Æic^Æ/{,!ªp Ç¹¤Á/¿'mÙ,UO ) À * ËR¨ ·Ne«Ç¹h¸ ºÇ¹57= V Õ¯ ÍdÎ&*- + Tº°' ¤z³;K6 I ,~ÍÕ¯ Î&*-,¤z³;K6 I·L' high-dimensional neural network potentialÞNNPß[6] Gaussian approximation potentialÞGAPß[7]spectral neighbor analysis potentialÞSNAPß[8] ,©´*! ¤z³;K6 I
Q'>EMGI:="M/¬exÖ;K6 I²±Ô`nWÚÆË ­Ü»#Ò¬/Î&Ô` Au /¬sg!­ÜÍ\LiUµÓ Au gÔb Á,fÁ ,·´*!Au-Li gÔ» [\ ½ ) gÔb a°Ï¥ÆÒ¬fÁ NNP/Xp$ Ï¥NNP!Au-Li gÔ»NNPXp/Fb,y/u ¦Xpy, Xp NNP  Æ¾/QlrM, 
 ³¶!ß5>EMGI:="M;K6 IÞUØG NNP Éß[6]/¬, exÖ;K6 I/Xp!$,¢ÏÞexÖ±ß % *-Kex NP exV/}¤×Þsymmetry functions; SFsß[b,!Behle  Parrinelloy[6]2SFs agp^Þ2 WG2ß),' »p^Þ3 WG3ß/j%' /0¬:W° SFsºe/U$¢

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& 1 :

  ,NNP-!$g~SQZ\taczv^U, NN INgbQZJ NN KN Ei |T,RU] 2 ]WTNN g~g~J"0:$?Etotal @YU # .  " #  ( + #.(   +  " #  ( + / 0, Gi Z i !ex J/*. +RijÞRikß!ex i  j Þkß ÄÛθijk !ex i NP ex j  k ¢p-,»/*.,fc !:=3×O"-!U$ ºe/¬ ( + # 5 OÉ,'  $  " & ) % 

SFs />EMGI:="MÞNNß 8D <D/ex IMEi ¿,³¶0¬Ú- 2 NNºe!U$ ) ,
 #3  5.   *. 
.   -64w !KÖ M/¾ Ò?GCM8f !§b×,¢pex IM/Ãg.' /» 9IMEtotal ¿ , # .
スーパーコンピューティングニュース- 22 - Vol. 23, No.5

2021

& 2 :

  ,NNP- [10]

w_ NNP OlpEb =?%1<?RU Au3Li ,?

^Ueruo)(*-\, \tacSFsVAbLLfPCAmg~Ca{F, ,?)XhaG,?)cMj hZ$Kex,D!U$ Æ°f&, , # !

   # !.
 / #   0 !

·Ne«Ç¹j*-,IMD r/'U$¢½a× Γ /~^b,) w /},exÖ;K6 I/Xp,/0 #


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 . 1.
! 2 ³¶!L-BFGS[9])+Ò?GCM8/~ÒbUO NNP /·1Q¢  ¨!$³¶Õ¯F° NNP Xp & ¢Ï<M8:= Xpy[10, 11]¾,Au  LigÔbÏ¥ ÆÒfÁ NNP /Xp,/mÝAu  Li `ÅAgÔ Au3LiAuLiAuLi3 ) Au/LiÂx¢Ï/¼®<M8j%q¢Ï-* q¢Ï}·Ne«^xaDzÇ¹Þab inito molecular dynamics; AIMDß/|ÖÞ1 psß{j*-<M8:=/¬ NNP /XpÌb N|°NNP !{¬°º/h ¼®<M8/6,¬Ë0¬,!fÁ,NNP /¬ MD Ç¹/¹ &ex6AEJM6FK=20·LLAMMPS[12, 13] 1K8MM7/XpNNP ! AIMD )+' 3~4 ¥ßÍ,/§¬£,MD Ç¹/Ç°×|ÖÞ10~100 psß¹v£¢Ï<M8/Xp Ç°_ ¼®<M8v£¢Ï°k/¤z³,) ,/±°OÉNNP ), MD Ç¹ ÆÅ *j*-¢Ï}SFs /¬(p^^Þprincipal componentanalysis; PCAß[14, 15]/¹!N ¢Ïj$-, SFs

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2021

& 3 : Au/Li ' ")+*% [10]/7?9:0*-=?%3+>&6:m LZPN[zva"0:$?2<1 !:, b-eS&5
7;?&8>dg~'.*2&8*- , Au  Li QZ"0:$?SQZq\Dy\#9?
4*2 s2 5ÞPC1)

PC2ßB (p^§Ö Ír,<M8!Þ. ß¢Ï  §Ö] K<M8Ö ÄÛ/Þ.¢Ï Ô?/¹Q 2  Au3Li  <M8BCi (p^^/¢ + <M8Ô?i!v£¢Ï°k/RNKI,. , <M8Ô?i ¢Ï } DFT Ç¹/¹ -*/¼®<M8Ê`, i
NNP /;Xp ÄºÐ,$ 1I/°+È y)+ Ç¹57= ß DFT Ç¹/_q , NNP Xp FbpEUO

NNP Xp & "M!M/· 2 Q¢
 OÉ yXp NNP /¬Au-Li gÔ» [\ ½/¹n» [\½!v «p(¾¢Ï exÖ±­²°¿ Ä+ ÂwÇ¹57=,' *Ö µIMa 3 ,sg!ßÇ¹º &*-,³¶!$Alloy Theoretic Automated Toolkit (ATAT)=20[16]/¬£gÔ¢Ï/p j*-ª  #¢Ï} NNP ),¢Ï~ÒbÇ¹ ) gIMÇ¹/¹ Au1xLix  ,[\/j$ K«p x   NNP  R¨IM V 5  ¢Ï} DFT Ç¹/¹ ¾ &´ [\!R¨º ß/¢  DFT  NNPIM ~^[!)NÃ +NNPÇ¹|Ö!640 exD<IÑ *-,  K«p g1  ¢Ï IMD/j,& Reedbush-UÞMPI 144'=ß!ª 24 ^/Ä NNP !ª 0.2 £w ¯,   7 h NNP /¬Au  LiAu  LigÔbÏ¥/¿! · 3 Q(b)¢) ^ÛÂx¢Ï/>©MD Ç¹ÞoDN\, N = 640 ex P = 0 GPa T =500 Kß),¢Ï uÓ/¿  ¾ 6AEJM6FKÕXzÞ4 5£, · 3 Q(c)ß Auex

Li #n  i 80 5£$x¬° Au ex n Î¹ H92B9W gÔb,Þ· 3 Q(d)ß |!$ n AuÜT , 200 5£!9TgÔb, . ,*2560 ex/j%D<I/¬ MD Ç¹! gÔb t4/)+{¡
* , 
 ~iAu/Li3PO4 ­Ü»D<I}, NNPXprM,4 5¼»ÞAu−Li−P−Oß

NNP Xp!Au  Li3PO4 I¢ÏºÜ¢ÏAu(111)/Li3PO4 ­Ü¢Ï/¼®<M80¬$Li3PO4 Q

Li 13K^ ub/¿,&Ù/j%¢Ï ¿ Ä,スーパーコンピューティングニュース- 24 -Vol. 23, No.5

2021

& 4 : NNP DFT #( [18]Au/Li3PO4 nx\Eb NNP ^U"0:$?RUNBkH DFT zv` Hi} U

, Li §YxÖ LiÙ/j%¢Ï'¼®<M8Xp'· 2 Q¾y/¬v£exÖ± ¢Ï/XpDFT Ç¹j*-IMD r/' NNP /XpXpNNP),IMD R¨[DFTÇ¹j*-[ Ç/·4Q¢!, ¼®0¬<M8! 2926 ¢Ï$ _ , I(­Ü - ¢Ï'IMD/)R¨, . ,+i, ¼®<M8/Ê` NNPº/iOi, Ç°w­ÜD<I/¬ Li 13K^ Æ/Î&,R\,[17]  ³¶!Ô`nWÑb ­Ü¢Ï13K-] wÅÆ/¹ /±°·Ne«Ç¹h¸ Ç¹ºÇ¹57=/wV,¤z³;K6 I XpH+« Xp;K6 I )Y!¦!Au/Li3PO4/Li µS ÅP¯CDH aXe« «ÆÒÄ,Au-LigÔbÏ¥ Æ¾/(rM Ï¥¿ F° NNPy/§¬­Ü»Xp

NNP Xp-/¬wÅÆ/+i*Î& 
 ³¶!SwzrqK8M¶LW@¬´s¸cp 30 dÞCß wv/I'+hK8M ) ×1K/oÀ n/º,$¦!Swz ÕArguelles  g³¶ [³¶ 

 Elvis F.

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